The material described by LiMoPO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and two equivalent O(9) atoms to form LiO5 square pyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Mo(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-42°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 30-53°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 31-56°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(1), and one Mo(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiMoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.171
_cell_length_b   7.441
_cell_length_c   8.087
_cell_angle_alpha   89.901
_cell_angle_beta   92.095
_cell_angle_gamma   116.403
_symmetry_Int_Tables_number   1
_cell_volume   386.250
_cell_formula_units_Z   4
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  0.313  0.815  0.429  1.0
  Li  Li1  1  0.198  0.285  0.075  1.0
  Li  Li2  1  0.802  0.715  0.925  1.0
  Li  Li3  1  0.687  0.185  0.571  1.0
  Mo  Mo4  1  0.247  0.497  0.746  1.0
  Mo  Mo5  1  0.248  0.000  0.756  1.0
  Mo  Mo6  1  0.753  0.503  0.254  1.0
  Mo  Mo7  1  0.752  1.000  0.244  1.0
  P  P8  1  0.225  0.746  0.097  1.0
  P  P9  1  0.272  0.239  0.403  1.0
  P  P10  1  0.728  0.761  0.597  1.0
  P  P11  1  0.775  0.254  0.903  1.0
  O  O12  1  0.127  0.851  0.983  1.0
  O  O13  1  0.080  0.647  0.245  1.0
  O  O14  1  0.238  0.730  0.671  1.0
  O  O15  1  0.257  0.583  0.998  1.0
  O  O16  1  0.228  0.387  0.511  1.0
  O  O17  1  0.428  0.898  0.185  1.0
  O  O18  1  0.074  0.097  0.306  1.0
  O  O19  1  0.265  0.275  0.837  1.0
  O  O20  1  0.639  0.880  0.488  1.0
  O  O21  1  0.426  0.357  0.267  1.0
  O  O22  1  0.574  0.643  0.733  1.0
  O  O23  1  0.361  0.120  0.512  1.0
  O  O24  1  0.735  0.725  0.163  1.0
  O  O25  1  0.926  0.903  0.694  1.0
  O  O26  1  0.572  0.102  0.815  1.0
  O  O27  1  0.772  0.613  0.489  1.0
  O  O28  1  0.743  0.417  0.002  1.0
  O  O29  1  0.762  0.270  0.329  1.0
  O  O30  1  0.920  0.353  0.755  1.0
  O  O31  1  0.873  0.149  0.017  1.0
[/CIF]
.
The material described by LiMoPO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and two equivalent O(9) atoms to form LiO5 square pyramids that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Mo(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-61°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-42°. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 30-53°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 31-56°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Mo(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Mo(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(1), and one Mo(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(2) atom. is represented by the CIF card [CIF]
data_LiMoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.171
_cell_length_b   7.441
_cell_length_c   8.087
_cell_angle_alpha   89.901
_cell_angle_beta   92.095
_cell_angle_gamma   116.403
_symmetry_Int_Tables_number   1
_cell_volume   386.250
_cell_formula_units_Z   4
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  0.313  0.815  0.429  1.0
  Li  Li1  1  0.198  0.285  0.075  1.0
  Li  Li2  1  0.802  0.715  0.925  1.0
  Li  Li3  1  0.687  0.185  0.571  1.0
  Mo  Mo4  1  0.247  0.497  0.746  1.0
  Mo  Mo5  1  0.248  0.000  0.756  1.0
  Mo  Mo6  1  0.753  0.503  0.254  1.0
  Mo  Mo7  1  0.752  1.000  0.244  1.0
  P  P8  1  0.225  0.746  0.097  1.0
  P  P9  1  0.272  0.239  0.403  1.0
  P  P10  1  0.728  0.761  0.597  1.0
  P  P11  1  0.775  0.254  0.903  1.0
  O  O12  1  0.127  0.851  0.983  1.0
  O  O13  1  0.080  0.647  0.245  1.0
  O  O14  1  0.238  0.730  0.671  1.0
  O  O15  1  0.257  0.583  0.998  1.0
  O  O16  1  0.228  0.387  0.511  1.0
  O  O17  1  0.428  0.898  0.185  1.0
  O  O18  1  0.074  0.097  0.306  1.0
  O  O19  1  0.265  0.275  0.837  1.0
  O  O20  1  0.639  0.880  0.488  1.0
  O  O21  1  0.426  0.357  0.267  1.0
  O  O22  1  0.574  0.643  0.733  1.0
  O  O23  1  0.361  0.120  0.512  1.0
  O  O24  1  0.735  0.725  0.163  1.0
  O  O25  1  0.926  0.903  0.694  1.0
  O  O26  1  0.572  0.102  0.815  1.0
  O  O27  1  0.772  0.613  0.489  1.0
  O  O28  1  0.743  0.417  0.002  1.0
  O  O29  1  0.762  0.270  0.329  1.0
  O  O30  1  0.920  0.353  0.755  1.0
  O  O31  1  0.873  0.149  0.017  1.0
[/CIF]
.