The crystal structure described by Li4CrP2O9 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(1) atoms. In the second Li site, Li(2) 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 Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(6), one O(7), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Cr(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, 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 40-61°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the second P site, P(2) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cr(1), and one P(1) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), and two equivalent Cr(1) atoms. In the third O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(4), and one P(2) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one P(2) atom. In the fifth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one P(2) atom. In the sixth O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted edge-sharing OLi3P trigonal pyramids. In the seventh O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(4), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.997
_cell_length_b   7.997
_cell_length_c   7.082
_cell_angle_alpha   89.777
_cell_angle_beta   89.777
_cell_angle_gamma   50.081
_symmetry_Int_Tables_number   1
_cell_volume   347.330
_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  0.902  0.902  0.738  1.0
  Li  Li1  1  0.246  0.754  0.500  1.0
  Li  Li2  1  0.754  0.246  0.500  1.0
  Li  Li3  1  0.375  0.375  0.196  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.500  0.000  0.000  1.0
  Li  Li6  1  0.625  0.625  0.804  1.0
  Li  Li7  1  0.098  0.098  0.262  1.0
  Cr  Cr8  1  0.500  0.000  0.500  1.0
  Cr  Cr9  1  0.000  0.500  0.500  1.0
  P  P10  1  0.873  0.873  0.204  1.0
  P  P11  1  0.127  0.127  0.796  1.0
  P  P12  1  0.398  0.398  0.742  1.0
  P  P13  1  0.602  0.602  0.258  1.0
  O  O14  1  0.562  0.179  0.625  1.0
  O  O15  1  0.503  0.503  0.736  1.0
  O  O16  1  0.965  0.965  0.312  1.0
  O  O17  1  0.871  0.871  0.990  1.0
  O  O18  1  0.011  0.623  0.261  1.0
  O  O19  1  0.179  0.562  0.625  1.0
  O  O20  1  0.035  0.035  0.688  1.0
  O  O21  1  0.623  0.011  0.261  1.0
  O  O22  1  0.497  0.497  0.264  1.0
  O  O23  1  0.762  0.762  0.582  1.0
  O  O24  1  0.238  0.238  0.418  1.0
  O  O25  1  0.989  0.377  0.739  1.0
  O  O26  1  0.377  0.989  0.739  1.0
  O  O27  1  0.653  0.653  0.068  1.0
  O  O28  1  0.821  0.438  0.375  1.0
  O  O29  1  0.438  0.821  0.375  1.0
  O  O30  1  0.129  0.129  0.010  1.0
  O  O31  1  0.347  0.347  0.932  1.0
[/CIF]
.
The crystal structure described by Li4CrP2O9 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(1) atoms. In the second Li site, Li(2) 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 Cr(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(6), one O(7), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Cr(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, 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 40-61°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. In the second P site, P(2) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Cr(1), and one P(1) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), and two equivalent Cr(1) atoms. In the third O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(4), and one P(2) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one P(2) atom. In the fifth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one P(2) atom. In the sixth O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted edge-sharing OLi3P trigonal pyramids. In the seventh O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(4), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.997
_cell_length_b   7.997
_cell_length_c   7.082
_cell_angle_alpha   89.777
_cell_angle_beta   89.777
_cell_angle_gamma   50.081
_symmetry_Int_Tables_number   1
_cell_volume   347.330
_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  0.902  0.902  0.738  1.0
  Li  Li1  1  0.246  0.754  0.500  1.0
  Li  Li2  1  0.754  0.246  0.500  1.0
  Li  Li3  1  0.375  0.375  0.196  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.500  0.000  0.000  1.0
  Li  Li6  1  0.625  0.625  0.804  1.0
  Li  Li7  1  0.098  0.098  0.262  1.0
  Cr  Cr8  1  0.500  0.000  0.500  1.0
  Cr  Cr9  1  0.000  0.500  0.500  1.0
  P  P10  1  0.873  0.873  0.204  1.0
  P  P11  1  0.127  0.127  0.796  1.0
  P  P12  1  0.398  0.398  0.742  1.0
  P  P13  1  0.602  0.602  0.258  1.0
  O  O14  1  0.562  0.179  0.625  1.0
  O  O15  1  0.503  0.503  0.736  1.0
  O  O16  1  0.965  0.965  0.312  1.0
  O  O17  1  0.871  0.871  0.990  1.0
  O  O18  1  0.011  0.623  0.261  1.0
  O  O19  1  0.179  0.562  0.625  1.0
  O  O20  1  0.035  0.035  0.688  1.0
  O  O21  1  0.623  0.011  0.261  1.0
  O  O22  1  0.497  0.497  0.264  1.0
  O  O23  1  0.762  0.762  0.582  1.0
  O  O24  1  0.238  0.238  0.418  1.0
  O  O25  1  0.989  0.377  0.739  1.0
  O  O26  1  0.377  0.989  0.739  1.0
  O  O27  1  0.653  0.653  0.068  1.0
  O  O28  1  0.821  0.438  0.375  1.0
  O  O29  1  0.438  0.821  0.375  1.0
  O  O30  1  0.129  0.129  0.010  1.0
  O  O31  1  0.347  0.347  0.932  1.0
[/CIF]
.