The compound described by LiMoPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Mo(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. P(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiMoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.551
_cell_length_b   7.355
_cell_length_c   7.363
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.755
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.750  0.358  0.230  1.0
  Mo  Mo5  1  0.250  0.142  0.730  1.0
  Mo  Mo6  1  0.250  0.642  0.770  1.0
  Mo  Mo7  1  0.750  0.858  0.270  1.0
  P  P8  1  0.750  0.129  0.637  1.0
  P  P9  1  0.750  0.629  0.863  1.0
  P  P10  1  0.250  0.371  0.137  1.0
  P  P11  1  0.250  0.871  0.363  1.0
  O  O12  1  0.563  0.632  0.738  1.0
  O  O13  1  0.250  0.200  0.015  1.0
  O  O14  1  0.250  0.895  0.826  1.0
  O  O15  1  0.937  0.132  0.762  1.0
  O  O16  1  0.437  0.868  0.238  1.0
  O  O17  1  0.750  0.605  0.326  1.0
  O  O18  1  0.250  0.544  0.023  1.0
  O  O19  1  0.250  0.700  0.485  1.0
  O  O20  1  0.937  0.632  0.738  1.0
  O  O21  1  0.750  0.300  0.515  1.0
  O  O22  1  0.063  0.868  0.238  1.0
  O  O23  1  0.563  0.132  0.762  1.0
  O  O24  1  0.437  0.368  0.262  1.0
  O  O25  1  0.250  0.044  0.477  1.0
  O  O26  1  0.750  0.105  0.174  1.0
  O  O27  1  0.750  0.456  0.977  1.0
  O  O28  1  0.750  0.956  0.523  1.0
  O  O29  1  0.750  0.800  0.985  1.0
  O  O30  1  0.250  0.395  0.674  1.0
  O  O31  1  0.063  0.368  0.262  1.0
[/CIF]
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The compound described by LiMoPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Mo(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-62°. P(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiMoPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.551
_cell_length_b   7.355
_cell_length_c   7.363
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.755
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.750  0.358  0.230  1.0
  Mo  Mo5  1  0.250  0.142  0.730  1.0
  Mo  Mo6  1  0.250  0.642  0.770  1.0
  Mo  Mo7  1  0.750  0.858  0.270  1.0
  P  P8  1  0.750  0.129  0.637  1.0
  P  P9  1  0.750  0.629  0.863  1.0
  P  P10  1  0.250  0.371  0.137  1.0
  P  P11  1  0.250  0.871  0.363  1.0
  O  O12  1  0.563  0.632  0.738  1.0
  O  O13  1  0.250  0.200  0.015  1.0
  O  O14  1  0.250  0.895  0.826  1.0
  O  O15  1  0.937  0.132  0.762  1.0
  O  O16  1  0.437  0.868  0.238  1.0
  O  O17  1  0.750  0.605  0.326  1.0
  O  O18  1  0.250  0.544  0.023  1.0
  O  O19  1  0.250  0.700  0.485  1.0
  O  O20  1  0.937  0.632  0.738  1.0
  O  O21  1  0.750  0.300  0.515  1.0
  O  O22  1  0.063  0.868  0.238  1.0
  O  O23  1  0.563  0.132  0.762  1.0
  O  O24  1  0.437  0.368  0.262  1.0
  O  O25  1  0.250  0.044  0.477  1.0
  O  O26  1  0.750  0.105  0.174  1.0
  O  O27  1  0.750  0.456  0.977  1.0
  O  O28  1  0.750  0.956  0.523  1.0
  O  O29  1  0.750  0.800  0.985  1.0
  O  O30  1  0.250  0.395  0.674  1.0
  O  O31  1  0.063  0.368  0.262  1.0
[/CIF]
.