The crystal structure described by Li3CrP2HO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP tetrahedra. is represented by the CIF file [CIF]
data_Li3CrP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.034
_cell_length_b   5.149
_cell_length_c   6.281
_cell_angle_alpha   91.711
_cell_angle_beta   90.592
_cell_angle_gamma   112.319
_symmetry_Int_Tables_number   1
_cell_volume   150.493
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.000  0.000  1.000  1.0
  H  H1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  1.000  1.000  0.500  1.0
  Li  Li3  1  0.268  0.623  0.235  1.0
  Li  Li4  1  0.731  0.377  0.765  1.0
  O  O5  1  0.241  0.754  0.942  1.0
  O  O6  1  0.759  0.246  0.058  1.0
  O  O7  1  0.298  0.789  0.540  1.0
  O  O8  1  0.702  0.211  0.460  1.0
  O  O9  1  0.233  0.331  0.722  1.0
  O  O10  1  0.767  0.669  0.278  1.0
  O  O11  1  0.301  0.246  0.231  1.0
  O  O12  1  0.699  0.754  0.769  1.0
  P  P13  1  0.365  0.652  0.747  1.0
  P  P14  1  0.635  0.348  0.253  1.0
[/CIF]
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The crystal structure described by Li3CrP2HO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP tetrahedra. is represented by the CIF file [CIF]
data_Li3CrP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.034
_cell_length_b   5.149
_cell_length_c   6.281
_cell_angle_alpha   91.711
_cell_angle_beta   90.592
_cell_angle_gamma   112.319
_symmetry_Int_Tables_number   1
_cell_volume   150.493
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.000  0.000  1.000  1.0
  H  H1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  1.000  1.000  0.500  1.0
  Li  Li3  1  0.268  0.623  0.235  1.0
  Li  Li4  1  0.731  0.377  0.765  1.0
  O  O5  1  0.241  0.754  0.942  1.0
  O  O6  1  0.759  0.246  0.058  1.0
  O  O7  1  0.298  0.789  0.540  1.0
  O  O8  1  0.702  0.211  0.460  1.0
  O  O9  1  0.233  0.331  0.722  1.0
  O  O10  1  0.767  0.669  0.278  1.0
  O  O11  1  0.301  0.246  0.231  1.0
  O  O12  1  0.699  0.754  0.769  1.0
  P  P13  1  0.365  0.652  0.747  1.0
  P  P14  1  0.635  0.348  0.253  1.0
[/CIF]
.