The material described by LiCrPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and two equivalent O(8) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CrO6 pentagonal pyramids that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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(8) atom to form PO4 tetrahedra that share corners with three equivalent Cr(2)O6 pentagonal pyramids. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cr(2)O6 pentagonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Cr(1), one Cr(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(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 Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Cr(1), one Cr(2), and one P(1) atom to form distorted corner-sharing OLiCr2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Cr(1), one Cr(2), and one P(2) atom to form distorted corner-sharing OLiCr2P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Cr(1), one Cr(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.977
_cell_length_b   5.300
_cell_length_c   6.470
_cell_angle_alpha   89.583
_cell_angle_beta   89.381
_cell_angle_gamma   63.185
_symmetry_Int_Tables_number   1
_cell_volume   152.283
_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  0.311  0.338  0.751  1.0
  Li  Li1  1  0.652  0.668  0.246  1.0
  Cr  Cr2  1  0.996  0.002  0.506  1.0
  Cr  Cr3  1  0.991  0.004  0.001  1.0
  P  P4  1  0.307  0.381  0.249  1.0
  P  P5  1  0.689  0.626  0.748  1.0
  O  O6  1  0.824  0.286  0.752  1.0
  O  O7  1  0.220  0.276  0.448  1.0
  O  O8  1  0.220  0.281  0.052  1.0
  O  O9  1  0.654  0.288  0.247  1.0
  O  O10  1  0.947  0.721  0.747  1.0
  O  O11  1  0.501  0.732  0.944  1.0
  O  O12  1  0.511  0.725  0.548  1.0
  O  O13  1  0.109  0.721  0.252  1.0
[/CIF]
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The material described by LiCrPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and two equivalent O(8) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Cr site, Cr(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CrO6 pentagonal pyramids that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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(8) atom to form PO4 tetrahedra that share corners with three equivalent Cr(2)O6 pentagonal pyramids. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Cr(2)O6 pentagonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Cr(1), one Cr(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Cr(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 Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Cr(1), one Cr(2), and one P(1) atom to form distorted corner-sharing OLiCr2P tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Cr(1), one Cr(2), and one P(2) atom to form distorted corner-sharing OLiCr2P tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Cr(1), one Cr(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.977
_cell_length_b   5.300
_cell_length_c   6.470
_cell_angle_alpha   89.583
_cell_angle_beta   89.381
_cell_angle_gamma   63.185
_symmetry_Int_Tables_number   1
_cell_volume   152.283
_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  0.311  0.338  0.751  1.0
  Li  Li1  1  0.652  0.668  0.246  1.0
  Cr  Cr2  1  0.996  0.002  0.506  1.0
  Cr  Cr3  1  0.991  0.004  0.001  1.0
  P  P4  1  0.307  0.381  0.249  1.0
  P  P5  1  0.689  0.626  0.748  1.0
  O  O6  1  0.824  0.286  0.752  1.0
  O  O7  1  0.220  0.276  0.448  1.0
  O  O8  1  0.220  0.281  0.052  1.0
  O  O9  1  0.654  0.288  0.247  1.0
  O  O10  1  0.947  0.721  0.747  1.0
  O  O11  1  0.501  0.732  0.944  1.0
  O  O12  1  0.511  0.725  0.548  1.0
  O  O13  1  0.109  0.721  0.252  1.0
[/CIF]
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