The compound described by LiMo2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(6), 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(11), one O(2), one O(4), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the third P site, P(3) is bonded to one O(12), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-49°. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the third 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 fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the seventh O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one P(3) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the ninth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mo(1), and one P(1) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eleventh O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiMo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.528
_cell_length_b   8.533
_cell_length_c   9.164
_cell_angle_alpha   62.292
_cell_angle_beta   62.579
_cell_angle_gamma   60.518
_symmetry_Int_Tables_number   1
_cell_volume   490.159
_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  0.741  0.073  0.869  1.0
  Li  Li1  1  0.259  0.927  0.131  1.0
  Mo  Mo2  1  0.347  0.357  0.946  1.0
  Mo  Mo3  1  0.653  0.643  0.054  1.0
  Mo  Mo4  1  0.855  0.850  0.430  1.0
  Mo  Mo5  1  0.145  0.150  0.570  1.0
  P  P6  1  0.461  0.034  0.754  1.0
  P  P7  1  0.033  0.753  0.746  1.0
  P  P8  1  0.539  0.966  0.246  1.0
  P  P9  1  0.967  0.247  0.254  1.0
  P  P10  1  0.253  0.537  0.248  1.0
  P  P11  1  0.747  0.463  0.752  1.0
  O  O12  1  0.738  0.878  0.267  1.0
  O  O13  1  0.511  0.827  0.200  1.0
  O  O14  1  0.615  0.995  0.591  1.0
  O  O15  1  0.462  0.509  0.201  1.0
  O  O16  1  0.106  0.899  0.721  1.0
  O  O17  1  0.127  0.741  0.256  1.0
  O  O18  1  0.894  0.101  0.279  1.0
  O  O19  1  0.220  0.509  0.109  1.0
  O  O20  1  0.459  0.853  0.915  1.0
  O  O21  1  0.262  0.122  0.733  1.0
  O  O22  1  0.008  0.792  0.575  1.0
  O  O23  1  0.165  0.207  0.113  1.0
  O  O24  1  0.780  0.491  0.891  1.0
  O  O25  1  0.489  0.173  0.800  1.0
  O  O26  1  0.385  0.005  0.409  1.0
  O  O27  1  0.538  0.491  0.799  1.0
  O  O28  1  0.834  0.451  0.200  1.0
  O  O29  1  0.166  0.549  0.800  1.0
  O  O30  1  0.873  0.259  0.744  1.0
  O  O31  1  0.835  0.793  0.887  1.0
  O  O32  1  0.541  0.147  0.085  1.0
  O  O33  1  0.195  0.394  0.423  1.0
  O  O34  1  0.992  0.208  0.425  1.0
  O  O35  1  0.805  0.606  0.577  1.0
[/CIF]
.
The compound described by LiMo2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(6), 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(11), one O(2), one O(4), one O(7), and one O(8) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the third P site, P(3) is bonded to one O(12), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-49°. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the third 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 fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the seventh O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one P(3) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the ninth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mo(1), and one P(1) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eleventh O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiMo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.528
_cell_length_b   8.533
_cell_length_c   9.164
_cell_angle_alpha   62.292
_cell_angle_beta   62.579
_cell_angle_gamma   60.518
_symmetry_Int_Tables_number   1
_cell_volume   490.159
_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  0.741  0.073  0.869  1.0
  Li  Li1  1  0.259  0.927  0.131  1.0
  Mo  Mo2  1  0.347  0.357  0.946  1.0
  Mo  Mo3  1  0.653  0.643  0.054  1.0
  Mo  Mo4  1  0.855  0.850  0.430  1.0
  Mo  Mo5  1  0.145  0.150  0.570  1.0
  P  P6  1  0.461  0.034  0.754  1.0
  P  P7  1  0.033  0.753  0.746  1.0
  P  P8  1  0.539  0.966  0.246  1.0
  P  P9  1  0.967  0.247  0.254  1.0
  P  P10  1  0.253  0.537  0.248  1.0
  P  P11  1  0.747  0.463  0.752  1.0
  O  O12  1  0.738  0.878  0.267  1.0
  O  O13  1  0.511  0.827  0.200  1.0
  O  O14  1  0.615  0.995  0.591  1.0
  O  O15  1  0.462  0.509  0.201  1.0
  O  O16  1  0.106  0.899  0.721  1.0
  O  O17  1  0.127  0.741  0.256  1.0
  O  O18  1  0.894  0.101  0.279  1.0
  O  O19  1  0.220  0.509  0.109  1.0
  O  O20  1  0.459  0.853  0.915  1.0
  O  O21  1  0.262  0.122  0.733  1.0
  O  O22  1  0.008  0.792  0.575  1.0
  O  O23  1  0.165  0.207  0.113  1.0
  O  O24  1  0.780  0.491  0.891  1.0
  O  O25  1  0.489  0.173  0.800  1.0
  O  O26  1  0.385  0.005  0.409  1.0
  O  O27  1  0.538  0.491  0.799  1.0
  O  O28  1  0.834  0.451  0.200  1.0
  O  O29  1  0.166  0.549  0.800  1.0
  O  O30  1  0.873  0.259  0.744  1.0
  O  O31  1  0.835  0.793  0.887  1.0
  O  O32  1  0.541  0.147  0.085  1.0
  O  O33  1  0.195  0.394  0.423  1.0
  O  O34  1  0.992  0.208  0.425  1.0
  O  O35  1  0.805  0.606  0.577  1.0
[/CIF]
.