The crystal structure described by Li6Mo2O7 crystallizes in the orthorhombic Pma2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with four equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Li(5)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the fifth Li site, Li(5) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form LiO5 square pyramids that share corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-11°. In the sixth Li site, Li(6) is bonded in a see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mo(1), and one Mo(2) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(1)Li4Mo2 octahedra, corners with four equivalent O(2)Li5Mo octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(2)Li5Mo octahedra, and edges with two equivalent O(3)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Mo(2) atom to form OLi5Mo octahedra that share corners with two equivalent O(2)Li5Mo octahedra, corners with four equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(2)Li5Mo octahedra, and edges with two equivalent O(3)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(4), two equivalent Li(6), and one Mo(2) atom to form OLi5Mo octahedra that share corners with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(3)Li5Mo octahedra, edges with four equivalent O(1)Li4Mo2 octahedra, and edges with four equivalent O(2)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Mo(2), and two equivalent Mo(1) atoms to form OLi3Mo3 octahedra that share corners with two equivalent O(3)Li5Mo octahedra, corners with four equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with four equivalent O(1)Li4Mo2 octahedra, and edges with four equivalent O(2)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(5), two equivalent Li(2), and two equivalent Mo(1) atoms to form OLi4Mo2 octahedra that share corners with four equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with four equivalent O(1)Li4Mo2 octahedra, and edges with four equivalent O(2)Li5Mo octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   6.173
_cell_length_c   8.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.003
_cell_formula_units_Z   2
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  0.037  0.750  0.769  1.0
  Li  Li1  1  0.237  0.000  0.000  1.0
  Li  Li2  1  0.497  0.750  0.736  1.0
  Li  Li3  1  0.497  0.250  0.264  1.0
  Li  Li4  1  0.710  0.500  0.500  1.0
  Li  Li5  1  0.710  0.000  0.500  1.0
  Li  Li6  1  0.037  0.250  0.231  1.0
  Li  Li7  1  0.002  0.250  0.769  1.0
  Li  Li8  1  0.303  0.500  0.500  1.0
  Li  Li9  1  0.303  0.000  0.500  1.0
  Li  Li10  1  0.237  0.500  0.000  1.0
  Li  Li11  1  0.002  0.750  0.231  1.0
  Mo  Mo12  1  0.751  0.000  0.000  1.0
  Mo  Mo13  1  0.480  0.250  0.738  1.0
  Mo  Mo14  1  0.480  0.750  0.262  1.0
  Mo  Mo15  1  0.751  0.500  0.000  1.0
  O  O16  1  0.736  0.980  0.257  1.0
  O  O17  1  0.259  0.985  0.267  1.0
  O  O18  1  0.259  0.015  0.733  1.0
  O  O19  1  0.259  0.485  0.733  1.0
  O  O20  1  0.505  0.250  0.506  1.0
  O  O21  1  0.491  0.250  0.987  1.0
  O  O22  1  0.491  0.750  0.013  1.0
  O  O23  1  0.736  0.480  0.743  1.0
  O  O24  1  0.736  0.520  0.257  1.0
  O  O25  1  0.736  0.020  0.743  1.0
  O  O26  1  0.996  0.750  0.996  1.0
  O  O27  1  0.996  0.250  0.004  1.0
  O  O28  1  0.259  0.515  0.267  1.0
  O  O29  1  0.505  0.750  0.494  1.0
[/CIF]
.
The crystal structure described by Li6Mo2O7 crystallizes in the orthorhombic Pma2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with four equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Li(5)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the fifth Li site, Li(5) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form LiO5 square pyramids that share corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-11°. In the sixth Li site, Li(6) is bonded in a see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(2)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. In the second Mo site, Mo(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-6°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), one Mo(1), and one Mo(2) atom to form OLi4Mo2 octahedra that share corners with two equivalent O(1)Li4Mo2 octahedra, corners with four equivalent O(2)Li5Mo octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(2)Li5Mo octahedra, and edges with two equivalent O(3)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Li(6), and one Mo(2) atom to form OLi5Mo octahedra that share corners with two equivalent O(2)Li5Mo octahedra, corners with four equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(1)Li4Mo2 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(2)Li5Mo octahedra, and edges with two equivalent O(3)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(4), two equivalent Li(6), and one Mo(2) atom to form OLi5Mo octahedra that share corners with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(3)Li5Mo octahedra, edges with four equivalent O(1)Li4Mo2 octahedra, and edges with four equivalent O(2)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Li(2), one Mo(2), and two equivalent Mo(1) atoms to form OLi3Mo3 octahedra that share corners with two equivalent O(3)Li5Mo octahedra, corners with four equivalent O(5)Li4Mo2 octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with four equivalent O(1)Li4Mo2 octahedra, and edges with four equivalent O(2)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(5), two equivalent Li(2), and two equivalent Mo(1) atoms to form OLi4Mo2 octahedra that share corners with four equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(4)Li3Mo3 octahedra, edges with two equivalent O(5)Li4Mo2 octahedra, edges with four equivalent O(1)Li4Mo2 octahedra, and edges with four equivalent O(2)Li5Mo octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   6.173
_cell_length_c   8.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.003
_cell_formula_units_Z   2
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  0.037  0.750  0.769  1.0
  Li  Li1  1  0.237  0.000  0.000  1.0
  Li  Li2  1  0.497  0.750  0.736  1.0
  Li  Li3  1  0.497  0.250  0.264  1.0
  Li  Li4  1  0.710  0.500  0.500  1.0
  Li  Li5  1  0.710  0.000  0.500  1.0
  Li  Li6  1  0.037  0.250  0.231  1.0
  Li  Li7  1  0.002  0.250  0.769  1.0
  Li  Li8  1  0.303  0.500  0.500  1.0
  Li  Li9  1  0.303  0.000  0.500  1.0
  Li  Li10  1  0.237  0.500  0.000  1.0
  Li  Li11  1  0.002  0.750  0.231  1.0
  Mo  Mo12  1  0.751  0.000  0.000  1.0
  Mo  Mo13  1  0.480  0.250  0.738  1.0
  Mo  Mo14  1  0.480  0.750  0.262  1.0
  Mo  Mo15  1  0.751  0.500  0.000  1.0
  O  O16  1  0.736  0.980  0.257  1.0
  O  O17  1  0.259  0.985  0.267  1.0
  O  O18  1  0.259  0.015  0.733  1.0
  O  O19  1  0.259  0.485  0.733  1.0
  O  O20  1  0.505  0.250  0.506  1.0
  O  O21  1  0.491  0.250  0.987  1.0
  O  O22  1  0.491  0.750  0.013  1.0
  O  O23  1  0.736  0.480  0.743  1.0
  O  O24  1  0.736  0.520  0.257  1.0
  O  O25  1  0.736  0.020  0.743  1.0
  O  O26  1  0.996  0.750  0.996  1.0
  O  O27  1  0.996  0.250  0.004  1.0
  O  O28  1  0.259  0.515  0.267  1.0
  O  O29  1  0.505  0.750  0.494  1.0
[/CIF]
.