The material described by LiMoP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. Mo(1) is bonded to one O(1), one O(3), one O(6), one O(7), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) 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(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiMoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.562
_cell_length_b   6.583
_cell_length_c   6.967
_cell_angle_alpha   84.038
_cell_angle_beta   67.029
_cell_angle_gamma   82.225
_symmetry_Int_Tables_number   1
_cell_volume   274.101
_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  0.699  0.011  0.830  1.0
  Li  Li1  1  0.301  0.989  0.170  1.0
  Mo  Mo2  1  0.905  0.349  0.224  1.0
  Mo  Mo3  1  0.095  0.651  0.776  1.0
  P  P4  1  0.781  0.864  0.236  1.0
  P  P5  1  0.650  0.612  0.649  1.0
  P  P6  1  0.219  0.136  0.764  1.0
  P  P7  1  0.350  0.388  0.351  1.0
  O  O8  1  0.224  0.291  0.246  1.0
  O  O9  1  0.623  0.953  0.133  1.0
  O  O10  1  0.927  0.017  0.260  1.0
  O  O11  1  0.377  0.047  0.867  1.0
  O  O12  1  0.369  0.222  0.536  1.0
  O  O13  1  0.073  0.983  0.740  1.0
  O  O14  1  0.059  0.326  0.877  1.0
  O  O15  1  0.589  0.406  0.204  1.0
  O  O16  1  0.771  0.411  0.547  1.0
  O  O17  1  0.631  0.778  0.464  1.0
  O  O18  1  0.411  0.594  0.796  1.0
  O  O19  1  0.941  0.674  0.123  1.0
  O  O20  1  0.776  0.709  0.754  1.0
  O  O21  1  0.229  0.589  0.453  1.0
[/CIF]
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The material described by LiMoP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. Mo(1) is bonded to one O(1), one O(3), one O(6), one O(7), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(3) 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(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiMoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.562
_cell_length_b   6.583
_cell_length_c   6.967
_cell_angle_alpha   84.038
_cell_angle_beta   67.029
_cell_angle_gamma   82.225
_symmetry_Int_Tables_number   1
_cell_volume   274.101
_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  0.699  0.011  0.830  1.0
  Li  Li1  1  0.301  0.989  0.170  1.0
  Mo  Mo2  1  0.905  0.349  0.224  1.0
  Mo  Mo3  1  0.095  0.651  0.776  1.0
  P  P4  1  0.781  0.864  0.236  1.0
  P  P5  1  0.650  0.612  0.649  1.0
  P  P6  1  0.219  0.136  0.764  1.0
  P  P7  1  0.350  0.388  0.351  1.0
  O  O8  1  0.224  0.291  0.246  1.0
  O  O9  1  0.623  0.953  0.133  1.0
  O  O10  1  0.927  0.017  0.260  1.0
  O  O11  1  0.377  0.047  0.867  1.0
  O  O12  1  0.369  0.222  0.536  1.0
  O  O13  1  0.073  0.983  0.740  1.0
  O  O14  1  0.059  0.326  0.877  1.0
  O  O15  1  0.589  0.406  0.204  1.0
  O  O16  1  0.771  0.411  0.547  1.0
  O  O17  1  0.631  0.778  0.464  1.0
  O  O18  1  0.411  0.594  0.796  1.0
  O  O19  1  0.941  0.674  0.123  1.0
  O  O20  1  0.776  0.709  0.754  1.0
  O  O21  1  0.229  0.589  0.453  1.0
[/CIF]
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