The material described by Cr2PO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Cr2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.529
_cell_length_b   5.529
_cell_length_c   7.146
_cell_angle_alpha   110.341
_cell_angle_beta   110.351
_cell_angle_gamma   94.036
_symmetry_Int_Tables_number   1
_cell_volume   187.454
_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
  Cr  Cr0  1  0.500  0.500  1.000  1.0
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  1.000  1.0
  P  P4  1  0.897  0.103  0.750  1.0
  P  P5  1  0.103  0.897  0.250  1.0
  O  O6  1  0.638  0.363  0.250  1.0
  O  O7  1  0.363  0.637  0.750  1.0
  O  O8  1  0.201  0.174  0.887  1.0
  O  O9  1  0.826  0.799  0.613  1.0
  O  O10  1  0.175  0.201  0.387  1.0
  O  O11  1  0.799  0.826  0.113  1.0
  O  O12  1  0.727  0.161  0.885  1.0
  O  O13  1  0.839  0.273  0.615  1.0
  O  O14  1  0.161  0.727  0.384  1.0
  O  O15  1  0.273  0.839  0.115  1.0
[/CIF]
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The material described by Cr2PO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Cr2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.529
_cell_length_b   5.529
_cell_length_c   7.146
_cell_angle_alpha   110.341
_cell_angle_beta   110.351
_cell_angle_gamma   94.036
_symmetry_Int_Tables_number   1
_cell_volume   187.454
_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
  Cr  Cr0  1  0.500  0.500  1.000  1.0
  Cr  Cr1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  1.000  1.0
  P  P4  1  0.897  0.103  0.750  1.0
  P  P5  1  0.103  0.897  0.250  1.0
  O  O6  1  0.638  0.363  0.250  1.0
  O  O7  1  0.363  0.637  0.750  1.0
  O  O8  1  0.201  0.174  0.887  1.0
  O  O9  1  0.826  0.799  0.613  1.0
  O  O10  1  0.175  0.201  0.387  1.0
  O  O11  1  0.799  0.826  0.113  1.0
  O  O12  1  0.727  0.161  0.885  1.0
  O  O13  1  0.839  0.273  0.615  1.0
  O  O14  1  0.161  0.727  0.384  1.0
  O  O15  1  0.273  0.839  0.115  1.0
[/CIF]
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