The material described by CrPO4 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.748
_cell_length_b   5.705
_cell_length_c   9.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.696
_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
  Cr  Cr0  1  0.042  0.750  0.730  1.0
  Cr  Cr1  1  0.458  0.750  0.230  1.0
  Cr  Cr2  1  0.958  0.250  0.270  1.0
  Cr  Cr3  1  0.542  0.250  0.770  1.0
  P  P4  1  0.601  0.750  0.909  1.0
  P  P5  1  0.899  0.750  0.409  1.0
  P  P6  1  0.399  0.250  0.091  1.0
  P  P7  1  0.101  0.250  0.591  1.0
  O  O8  1  0.716  0.250  0.113  1.0
  O  O9  1  0.255  0.460  0.668  1.0
  O  O10  1  0.755  0.540  0.832  1.0
  O  O11  1  0.745  0.960  0.332  1.0
  O  O12  1  0.245  0.040  0.168  1.0
  O  O13  1  0.745  0.540  0.332  1.0
  O  O14  1  0.245  0.460  0.168  1.0
  O  O15  1  0.255  0.040  0.668  1.0
  O  O16  1  0.284  0.750  0.887  1.0
  O  O17  1  0.784  0.250  0.613  1.0
  O  O18  1  0.755  0.960  0.832  1.0
  O  O19  1  0.216  0.750  0.387  1.0
  O  O20  1  0.672  0.750  0.059  1.0
  O  O21  1  0.328  0.250  0.941  1.0
  O  O22  1  0.172  0.250  0.441  1.0
  O  O23  1  0.828  0.750  0.559  1.0
[/CIF]
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The material described by CrPO4 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.748
_cell_length_b   5.705
_cell_length_c   9.882
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.696
_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
  Cr  Cr0  1  0.042  0.750  0.730  1.0
  Cr  Cr1  1  0.458  0.750  0.230  1.0
  Cr  Cr2  1  0.958  0.250  0.270  1.0
  Cr  Cr3  1  0.542  0.250  0.770  1.0
  P  P4  1  0.601  0.750  0.909  1.0
  P  P5  1  0.899  0.750  0.409  1.0
  P  P6  1  0.399  0.250  0.091  1.0
  P  P7  1  0.101  0.250  0.591  1.0
  O  O8  1  0.716  0.250  0.113  1.0
  O  O9  1  0.255  0.460  0.668  1.0
  O  O10  1  0.755  0.540  0.832  1.0
  O  O11  1  0.745  0.960  0.332  1.0
  O  O12  1  0.245  0.040  0.168  1.0
  O  O13  1  0.745  0.540  0.332  1.0
  O  O14  1  0.245  0.460  0.168  1.0
  O  O15  1  0.255  0.040  0.668  1.0
  O  O16  1  0.284  0.750  0.887  1.0
  O  O17  1  0.784  0.250  0.613  1.0
  O  O18  1  0.755  0.960  0.832  1.0
  O  O19  1  0.216  0.750  0.387  1.0
  O  O20  1  0.672  0.750  0.059  1.0
  O  O21  1  0.328  0.250  0.941  1.0
  O  O22  1  0.172  0.250  0.441  1.0
  O  O23  1  0.828  0.750  0.559  1.0
[/CIF]
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