The material described by Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(4), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with four equivalent Li(9)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with four equivalent Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(11)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the sixth Li site, Li(6) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(11)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh Li site, Li(7) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mo(4)O6 octahedra, corners with four equivalent Mo(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth Li site, Li(8) is bonded to one O(1), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Mo(4)O6 octahedra, corners with four equivalent Mo(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the ninth Li site, Li(9) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the tenth Li site, Li(10) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the eleventh Li site, Li(11) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(7), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Mo site, Mo(2) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms to form MoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Mo site, Mo(3) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth Mo site, Mo(5) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(3), one Li(5), one Li(8), one Mo(1), and one Mo(4) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(2)Li3Mo3 octahedra, corners with two equivalent O(3)Li3Mo3 octahedra, corners with two equivalent O(1)Li4Mo2 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(6)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(4)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(4), one Li(5), one Li(8), one Mo(2), one Mo(3), and one Mo(5) atom to form OLi3Mo3 octahedra that share corners with two equivalent O(2)Li3Mo3 octahedra, corners with two equivalent O(3)Li3Mo3 octahedra, corners with two equivalent O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(11)Li4Mo2 octahedra, edges with two equivalent O(12)Li4Mo2 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, edges with two equivalent O(8)Li4Mo2 octahedra, and edges with two equivalent O(9)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(3), one Li(6), one Li(7), one Mo(1), one Mo(3), and one Mo(5) atom to form OLi3Mo3 octahedra that share corners with two equivalent O(2)Li3Mo3 octahedra, corners with two equivalent O(3)Li3Mo3 octahedra, corners with two equivalent O(1)Li4Mo2 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(6)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(5)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), one Li(11), one Li(5), one Li(8), one Li(9), and one Mo(4) atom to form OLi5Mo octahedra that share corners with two equivalent O(5)Li4Mo2 octahedra, corners with two equivalent O(6)Li4Mo2 octahedra, corners with two equivalent O(4)Li5Mo octahedra,  an edgeedge with one O(2)Li3Mo3 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(1)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(6), one Li(7), one Li(9), one Mo(3), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(5)Li4Mo2 octahedra, corners with two equivalent O(6)Li4Mo2 octahedra, corners with two equivalent O(4)Li5Mo octahedra,  an edgeedge with one O(2)Li3Mo3 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(3)Li3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(5), one Li(8), one Mo(3), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(5)Li4Mo2 octahedra, corners with two equivalent O(6)Li4Mo2 octahedra, corners with two equivalent O(4)Li5Mo octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(11)Li4Mo2 octahedra, edges with two equivalent O(12)Li4Mo2 octahedra, edges with two equivalent O(8)Li4Mo2 octahedra, and edges with two equivalent O(9)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(7), one Li(9), one Mo(1), and one Mo(4) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(7)Li4Mo2 octahedra, corners with two equivalent O(8)Li4Mo2 octahedra, corners with two equivalent O(9)Li4Mo2 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra, edges with two equivalent O(3)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with two equivalent O(4)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(8), one Li(9), one Mo(2), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(7)Li4Mo2 octahedra, corners with two equivalent O(8)Li4Mo2 octahedra, corners with two equivalent O(9)Li4Mo2 octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(10)Li5Mo octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(11)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the ninth O site, O(9) is bonded to one Li(1), one Li(10), one Li(4), one Li(8), one Mo(1), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(7)Li4Mo2 octahedra, corners with two equivalent O(8)Li4Mo2 octahedra, corners with two equivalent O(9)Li4Mo2 octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(10)Li5Mo octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(12)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(1), one Li(11), one Li(3), one Li(6), one Li(9), and one Mo(1) atom to form OLi5Mo octahedra that share corners with two equivalent O(11)Li4Mo2 octahedra, corners with two equivalent O(12)Li4Mo2 octahedra, corners with two equivalent O(10)Li5Mo octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(3)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, and edges with two equivalent O(4)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(5), one Li(9), one Mo(2), and one Mo(3) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(11)Li4Mo2 octahedra, corners with two equivalent O(12)Li4Mo2 octahedra, corners with two equivalent O(10)Li5Mo octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(7)Li4Mo2 octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(8)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(10), one Li(4), one Li(5), one Mo(1), and one Mo(3) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(11)Li4Mo2 octahedra, corners with two equivalent O(12)Li4Mo2 octahedra, corners with two equivalent O(10)Li5Mo octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(7)Li4Mo2 octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(9)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.163
_cell_length_b   8.668
_cell_length_c   10.412
_cell_angle_alpha   113.266
_cell_angle_beta   106.598
_cell_angle_gamma   89.752
_symmetry_Int_Tables_number   1
_cell_volume   485.946
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.172  0.175  0.839  1.0
  Li  Li1  1  0.828  0.825  0.161  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.655  0.662  0.840  1.0
  Li  Li4  1  0.345  0.338  0.160  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Li  Li6  1  0.832  0.337  0.673  1.0
  Li  Li7  1  0.500  0.000  0.000  1.0
  Li  Li8  1  0.168  0.663  0.327  1.0
  Li  Li9  1  0.000  0.000  0.000  1.0
  Li  Li10  1  0.662  0.656  0.319  1.0
  Li  Li11  1  0.338  0.344  0.681  1.0
  Li  Li12  1  0.826  0.337  0.163  1.0
  Li  Li13  1  0.500  0.000  0.500  1.0
  Li  Li14  1  0.174  0.663  0.837  1.0
  Li  Li15  1  0.500  0.500  0.000  1.0
  Mo  Mo16  1  0.658  0.173  0.841  1.0
  Mo  Mo17  1  0.342  0.827  0.159  1.0
  Mo  Mo18  1  0.000  0.500  0.500  1.0
  Mo  Mo19  1  0.169  0.166  0.332  1.0
  Mo  Mo20  1  0.831  0.834  0.668  1.0
  Mo  Mo21  1  0.000  0.500  0.000  1.0
  Mo  Mo22  1  0.666  0.168  0.332  1.0
  Mo  Mo23  1  0.334  0.832  0.668  1.0
  O  O24  1  0.320  0.582  0.160  1.0
  O  O25  1  0.997  0.248  0.497  1.0
  O  O26  1  0.663  0.918  0.833  1.0
  O  O27  1  0.145  0.426  0.848  1.0
  O  O28  1  0.846  0.090  0.183  1.0
  O  O29  1  0.507  0.760  0.516  1.0
  O  O30  1  0.018  0.744  0.010  1.0
  O  O31  1  0.672  0.403  0.334  1.0
  O  O32  1  0.350  0.074  0.674  1.0
  O  O33  1  0.494  0.756  0.008  1.0
  O  O34  1  0.166  0.401  0.335  1.0
  O  O35  1  0.820  0.073  0.673  1.0
  O  O36  1  0.680  0.418  0.840  1.0
  O  O37  1  0.337  0.082  0.167  1.0
  O  O38  1  0.003  0.752  0.503  1.0
  O  O39  1  0.855  0.574  0.152  1.0
  O  O40  1  0.493  0.240  0.484  1.0
  O  O41  1  0.154  0.910  0.817  1.0
  O  O42  1  0.982  0.256  0.990  1.0
  O  O43  1  0.650  0.926  0.326  1.0
  O  O44  1  0.328  0.597  0.666  1.0
  O  O45  1  0.506  0.244  0.992  1.0
  O  O46  1  0.180  0.927  0.327  1.0
  O  O47  1  0.834  0.599  0.665  1.0
[/CIF]
.
The material described by Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(4), one O(5), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with four equivalent Li(9)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with four equivalent Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(3), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth Li site, Li(4) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fifth Li site, Li(5) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(11)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the sixth Li site, Li(6) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(11)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the seventh Li site, Li(7) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Mo(4)O6 octahedra, corners with four equivalent Mo(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the eighth Li site, Li(8) is bonded to one O(1), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Mo(4)O6 octahedra, corners with four equivalent Mo(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the ninth Li site, Li(9) is bonded to one O(10), one O(11), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the tenth Li site, Li(10) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the eleventh Li site, Li(11) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(7), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(3)O6 octahedra,  an edgeedge with one Mo(4)O6 octahedra,  an edgeedge with one Mo(5)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Mo site, Mo(2) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms to form MoO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mo(3)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the third Mo site, Mo(3) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra, and edges with two equivalent Mo(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth Mo site, Mo(5) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mo(1)O6 octahedra,  an edgeedge with one Mo(2)O6 octahedra, and edges with two equivalent Mo(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(11), one Li(3), one Li(5), one Li(8), one Mo(1), and one Mo(4) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(2)Li3Mo3 octahedra, corners with two equivalent O(3)Li3Mo3 octahedra, corners with two equivalent O(1)Li4Mo2 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(6)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(4)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(4), one Li(5), one Li(8), one Mo(2), one Mo(3), and one Mo(5) atom to form OLi3Mo3 octahedra that share corners with two equivalent O(2)Li3Mo3 octahedra, corners with two equivalent O(3)Li3Mo3 octahedra, corners with two equivalent O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(11)Li4Mo2 octahedra, edges with two equivalent O(12)Li4Mo2 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, edges with two equivalent O(8)Li4Mo2 octahedra, and edges with two equivalent O(9)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(3), one Li(6), one Li(7), one Mo(1), one Mo(3), and one Mo(5) atom to form OLi3Mo3 octahedra that share corners with two equivalent O(2)Li3Mo3 octahedra, corners with two equivalent O(3)Li3Mo3 octahedra, corners with two equivalent O(1)Li4Mo2 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(6)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(5)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), one Li(11), one Li(5), one Li(8), one Li(9), and one Mo(4) atom to form OLi5Mo octahedra that share corners with two equivalent O(5)Li4Mo2 octahedra, corners with two equivalent O(6)Li4Mo2 octahedra, corners with two equivalent O(4)Li5Mo octahedra,  an edgeedge with one O(2)Li3Mo3 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(1)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(6), one Li(7), one Li(9), one Mo(3), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(5)Li4Mo2 octahedra, corners with two equivalent O(6)Li4Mo2 octahedra, corners with two equivalent O(4)Li5Mo octahedra,  an edgeedge with one O(2)Li3Mo3 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with three equivalent O(3)Li3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(5), one Li(8), one Mo(3), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(5)Li4Mo2 octahedra, corners with two equivalent O(6)Li4Mo2 octahedra, corners with two equivalent O(4)Li5Mo octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(11)Li4Mo2 octahedra, edges with two equivalent O(12)Li4Mo2 octahedra, edges with two equivalent O(8)Li4Mo2 octahedra, and edges with two equivalent O(9)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(7), one Li(9), one Mo(1), and one Mo(4) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(7)Li4Mo2 octahedra, corners with two equivalent O(8)Li4Mo2 octahedra, corners with two equivalent O(9)Li4Mo2 octahedra,  an edgeedge with one O(11)Li4Mo2 octahedra,  an edgeedge with one O(12)Li4Mo2 octahedra, edges with two equivalent O(3)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(10)Li5Mo octahedra, and edges with two equivalent O(4)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(8), one Li(9), one Mo(2), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(7)Li4Mo2 octahedra, corners with two equivalent O(8)Li4Mo2 octahedra, corners with two equivalent O(9)Li4Mo2 octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(10)Li5Mo octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(11)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the ninth O site, O(9) is bonded to one Li(1), one Li(10), one Li(4), one Li(8), one Mo(1), and one Mo(5) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(7)Li4Mo2 octahedra, corners with two equivalent O(8)Li4Mo2 octahedra, corners with two equivalent O(9)Li4Mo2 octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(10)Li5Mo octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(12)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the tenth O site, O(10) is bonded to one Li(1), one Li(11), one Li(3), one Li(6), one Li(9), and one Mo(1) atom to form OLi5Mo octahedra that share corners with two equivalent O(11)Li4Mo2 octahedra, corners with two equivalent O(12)Li4Mo2 octahedra, corners with two equivalent O(10)Li5Mo octahedra,  an edgeedge with one O(8)Li4Mo2 octahedra,  an edgeedge with one O(9)Li4Mo2 octahedra, edges with two equivalent O(3)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(7)Li4Mo2 octahedra, and edges with two equivalent O(4)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(5), one Li(9), one Mo(2), and one Mo(3) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(11)Li4Mo2 octahedra, corners with two equivalent O(12)Li4Mo2 octahedra, corners with two equivalent O(10)Li5Mo octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(7)Li4Mo2 octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(8)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(10), one Li(4), one Li(5), one Mo(1), and one Mo(3) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(11)Li4Mo2 octahedra, corners with two equivalent O(12)Li4Mo2 octahedra, corners with two equivalent O(10)Li5Mo octahedra,  an edgeedge with one O(3)Li3Mo3 octahedra,  an edgeedge with one O(1)Li4Mo2 octahedra,  an edgeedge with one O(5)Li4Mo2 octahedra,  an edgeedge with one O(7)Li4Mo2 octahedra,  an edgeedge with one O(4)Li5Mo octahedra, edges with two equivalent O(2)Li3Mo3 octahedra, edges with two equivalent O(6)Li4Mo2 octahedra, and edges with three equivalent O(9)Li4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.163
_cell_length_b   8.668
_cell_length_c   10.412
_cell_angle_alpha   113.266
_cell_angle_beta   106.598
_cell_angle_gamma   89.752
_symmetry_Int_Tables_number   1
_cell_volume   485.946
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.172  0.175  0.839  1.0
  Li  Li1  1  0.828  0.825  0.161  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.655  0.662  0.840  1.0
  Li  Li4  1  0.345  0.338  0.160  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Li  Li6  1  0.832  0.337  0.673  1.0
  Li  Li7  1  0.500  0.000  0.000  1.0
  Li  Li8  1  0.168  0.663  0.327  1.0
  Li  Li9  1  0.000  0.000  0.000  1.0
  Li  Li10  1  0.662  0.656  0.319  1.0
  Li  Li11  1  0.338  0.344  0.681  1.0
  Li  Li12  1  0.826  0.337  0.163  1.0
  Li  Li13  1  0.500  0.000  0.500  1.0
  Li  Li14  1  0.174  0.663  0.837  1.0
  Li  Li15  1  0.500  0.500  0.000  1.0
  Mo  Mo16  1  0.658  0.173  0.841  1.0
  Mo  Mo17  1  0.342  0.827  0.159  1.0
  Mo  Mo18  1  0.000  0.500  0.500  1.0
  Mo  Mo19  1  0.169  0.166  0.332  1.0
  Mo  Mo20  1  0.831  0.834  0.668  1.0
  Mo  Mo21  1  0.000  0.500  0.000  1.0
  Mo  Mo22  1  0.666  0.168  0.332  1.0
  Mo  Mo23  1  0.334  0.832  0.668  1.0
  O  O24  1  0.320  0.582  0.160  1.0
  O  O25  1  0.997  0.248  0.497  1.0
  O  O26  1  0.663  0.918  0.833  1.0
  O  O27  1  0.145  0.426  0.848  1.0
  O  O28  1  0.846  0.090  0.183  1.0
  O  O29  1  0.507  0.760  0.516  1.0
  O  O30  1  0.018  0.744  0.010  1.0
  O  O31  1  0.672  0.403  0.334  1.0
  O  O32  1  0.350  0.074  0.674  1.0
  O  O33  1  0.494  0.756  0.008  1.0
  O  O34  1  0.166  0.401  0.335  1.0
  O  O35  1  0.820  0.073  0.673  1.0
  O  O36  1  0.680  0.418  0.840  1.0
  O  O37  1  0.337  0.082  0.167  1.0
  O  O38  1  0.003  0.752  0.503  1.0
  O  O39  1  0.855  0.574  0.152  1.0
  O  O40  1  0.493  0.240  0.484  1.0
  O  O41  1  0.154  0.910  0.817  1.0
  O  O42  1  0.982  0.256  0.990  1.0
  O  O43  1  0.650  0.926  0.326  1.0
  O  O44  1  0.328  0.597  0.666  1.0
  O  O45  1  0.506  0.244  0.992  1.0
  O  O46  1  0.180  0.927  0.327  1.0
  O  O47  1  0.834  0.599  0.665  1.0
[/CIF]
.