The compound described by Cr2PO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), 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 47-63°. P(1) is bonded to one O(1), one O(4), 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 34-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Cr(1) and two equivalent Cr(2) atoms to form distorted corner-sharing OCr4 trigonal pyramids. 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. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Cr2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.450
_cell_length_b   7.313
_cell_length_c   7.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.448
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.500  0.000  0.000  1.0
  Cr  Cr2  1  0.250  0.720  0.159  1.0
  Cr  Cr3  1  0.750  0.220  0.341  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.250  0.780  0.659  1.0
  Cr  Cr7  1  0.750  0.280  0.841  1.0
  P  P8  1  0.750  0.624  0.109  1.0
  P  P9  1  0.250  0.124  0.391  1.0
  P  P10  1  0.750  0.876  0.609  1.0
  P  P11  1  0.250  0.376  0.891  1.0
  O  O12  1  0.250  0.472  0.072  1.0
  O  O13  1  0.750  0.140  0.087  1.0
  O  O14  1  0.941  0.751  0.128  1.0
  O  O15  1  0.559  0.751  0.128  1.0
  O  O16  1  0.250  0.989  0.233  1.0
  O  O17  1  0.750  0.489  0.267  1.0
  O  O18  1  0.059  0.251  0.372  1.0
  O  O19  1  0.441  0.251  0.372  1.0
  O  O20  1  0.250  0.640  0.413  1.0
  O  O21  1  0.750  0.972  0.428  1.0
  O  O22  1  0.250  0.028  0.572  1.0
  O  O23  1  0.750  0.360  0.587  1.0
  O  O24  1  0.559  0.749  0.628  1.0
  O  O25  1  0.941  0.749  0.628  1.0
  O  O26  1  0.250  0.511  0.733  1.0
  O  O27  1  0.750  0.011  0.767  1.0
  O  O28  1  0.059  0.249  0.872  1.0
  O  O29  1  0.441  0.249  0.872  1.0
  O  O30  1  0.250  0.860  0.913  1.0
  O  O31  1  0.750  0.528  0.928  1.0
[/CIF]
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The compound described by Cr2PO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and faces with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), 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 47-63°. P(1) is bonded to one O(1), one O(4), 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 34-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Cr(1) and two equivalent Cr(2) atoms to form distorted corner-sharing OCr4 trigonal pyramids. 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. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Cr2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.450
_cell_length_b   7.313
_cell_length_c   7.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.448
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.500  0.000  0.000  1.0
  Cr  Cr2  1  0.250  0.720  0.159  1.0
  Cr  Cr3  1  0.750  0.220  0.341  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.250  0.780  0.659  1.0
  Cr  Cr7  1  0.750  0.280  0.841  1.0
  P  P8  1  0.750  0.624  0.109  1.0
  P  P9  1  0.250  0.124  0.391  1.0
  P  P10  1  0.750  0.876  0.609  1.0
  P  P11  1  0.250  0.376  0.891  1.0
  O  O12  1  0.250  0.472  0.072  1.0
  O  O13  1  0.750  0.140  0.087  1.0
  O  O14  1  0.941  0.751  0.128  1.0
  O  O15  1  0.559  0.751  0.128  1.0
  O  O16  1  0.250  0.989  0.233  1.0
  O  O17  1  0.750  0.489  0.267  1.0
  O  O18  1  0.059  0.251  0.372  1.0
  O  O19  1  0.441  0.251  0.372  1.0
  O  O20  1  0.250  0.640  0.413  1.0
  O  O21  1  0.750  0.972  0.428  1.0
  O  O22  1  0.250  0.028  0.572  1.0
  O  O23  1  0.750  0.360  0.587  1.0
  O  O24  1  0.559  0.749  0.628  1.0
  O  O25  1  0.941  0.749  0.628  1.0
  O  O26  1  0.250  0.511  0.733  1.0
  O  O27  1  0.750  0.011  0.767  1.0
  O  O28  1  0.059  0.249  0.872  1.0
  O  O29  1  0.441  0.249  0.872  1.0
  O  O30  1  0.250  0.860  0.913  1.0
  O  O31  1  0.750  0.528  0.928  1.0
[/CIF]
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