The material structure described by Cr2PO4Br crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one O(4), two equivalent O(3), and three equivalent Br(1) atoms. In the second Cr site, Cr(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), two equivalent O(2), and one Br(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one P(1) atom. Br(1) is bonded in a 4-coordinate geometry to one Cr(2) and three equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_Cr2PBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.337
_cell_length_b   6.510
_cell_length_c   11.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.605
_symmetry_Int_Tables_number   1
_cell_volume   489.293
_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  0.994  0.858  0.887  1.0
  Cr  Cr1  1  0.494  0.858  0.613  1.0
  Cr  Cr2  1  0.152  0.532  0.395  1.0
  Cr  Cr3  1  0.652  0.532  0.105  1.0
  Cr  Cr4  1  0.005  0.142  0.113  1.0
  Cr  Cr5  1  0.505  0.142  0.387  1.0
  Cr  Cr6  1  0.348  0.468  0.895  1.0
  Cr  Cr7  1  0.848  0.468  0.605  1.0
  P  P8  1  0.134  0.643  0.127  1.0
  P  P9  1  0.366  0.357  0.627  1.0
  P  P10  1  0.634  0.643  0.373  1.0
  P  P11  1  0.866  0.357  0.873  1.0
  Br  Br12  1  0.990  0.872  0.666  1.0
  Br  Br13  1  0.490  0.872  0.834  1.0
  Br  Br14  1  0.510  0.128  0.166  1.0
  Br  Br15  1  0.010  0.128  0.334  1.0
  O  O16  1  0.318  0.310  0.749  1.0
  O  O17  1  0.818  0.310  0.751  1.0
  O  O18  1  0.182  0.690  0.249  1.0
  O  O19  1  0.682  0.690  0.251  1.0
  O  O20  1  0.162  0.418  0.561  1.0
  O  O21  1  0.838  0.582  0.439  1.0
  O  O22  1  0.662  0.418  0.939  1.0
  O  O23  1  0.338  0.582  0.061  1.0
  O  O24  1  0.532  0.833  0.434  1.0
  O  O25  1  0.468  0.167  0.566  1.0
  O  O26  1  0.968  0.167  0.934  1.0
  O  O27  1  0.032  0.833  0.066  1.0
  O  O28  1  0.471  0.459  0.383  1.0
  O  O29  1  0.971  0.459  0.117  1.0
  O  O30  1  0.529  0.541  0.617  1.0
  O  O31  1  0.029  0.541  0.883  1.0
[/CIF]
.
The material structure described by Cr2PO4Br crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one O(4), two equivalent O(3), and three equivalent Br(1) atoms. In the second Cr site, Cr(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), two equivalent O(2), and one Br(1) atom. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one P(1) atom. Br(1) is bonded in a 4-coordinate geometry to one Cr(2) and three equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_Cr2PBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.337
_cell_length_b   6.510
_cell_length_c   11.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.605
_symmetry_Int_Tables_number   1
_cell_volume   489.293
_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  0.994  0.858  0.887  1.0
  Cr  Cr1  1  0.494  0.858  0.613  1.0
  Cr  Cr2  1  0.152  0.532  0.395  1.0
  Cr  Cr3  1  0.652  0.532  0.105  1.0
  Cr  Cr4  1  0.005  0.142  0.113  1.0
  Cr  Cr5  1  0.505  0.142  0.387  1.0
  Cr  Cr6  1  0.348  0.468  0.895  1.0
  Cr  Cr7  1  0.848  0.468  0.605  1.0
  P  P8  1  0.134  0.643  0.127  1.0
  P  P9  1  0.366  0.357  0.627  1.0
  P  P10  1  0.634  0.643  0.373  1.0
  P  P11  1  0.866  0.357  0.873  1.0
  Br  Br12  1  0.990  0.872  0.666  1.0
  Br  Br13  1  0.490  0.872  0.834  1.0
  Br  Br14  1  0.510  0.128  0.166  1.0
  Br  Br15  1  0.010  0.128  0.334  1.0
  O  O16  1  0.318  0.310  0.749  1.0
  O  O17  1  0.818  0.310  0.751  1.0
  O  O18  1  0.182  0.690  0.249  1.0
  O  O19  1  0.682  0.690  0.251  1.0
  O  O20  1  0.162  0.418  0.561  1.0
  O  O21  1  0.838  0.582  0.439  1.0
  O  O22  1  0.662  0.418  0.939  1.0
  O  O23  1  0.338  0.582  0.061  1.0
  O  O24  1  0.532  0.833  0.434  1.0
  O  O25  1  0.468  0.167  0.566  1.0
  O  O26  1  0.968  0.167  0.934  1.0
  O  O27  1  0.032  0.833  0.066  1.0
  O  O28  1  0.471  0.459  0.383  1.0
  O  O29  1  0.971  0.459  0.117  1.0
  O  O30  1  0.529  0.541  0.617  1.0
  O  O31  1  0.029  0.541  0.883  1.0
[/CIF]
.