The material described by CaCr2(PO5)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Cr(1) 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 and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.886
_cell_length_b   8.768
_cell_length_c   6.869
_cell_angle_alpha   77.384
_cell_angle_beta   59.931
_cell_angle_gamma   42.685
_symmetry_Int_Tables_number   1
_cell_volume   337.734
_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
  Ca  Ca0  1  0.250  0.250  0.250  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.625  0.625  0.125  1.0
  Cr  Cr3  1  0.625  0.125  0.625  1.0
  Cr  Cr4  1  0.625  0.625  0.625  1.0
  Cr  Cr5  1  0.125  0.625  0.625  1.0
  P  P6  1  0.792  0.792  0.208  1.0
  P  P7  1  0.458  0.458  0.042  1.0
  P  P8  1  0.208  0.208  0.792  1.0
  P  P9  1  0.042  0.042  0.458  1.0
  O  O10  1  0.971  0.330  0.007  1.0
  O  O11  1  0.414  0.414  0.586  1.0
  O  O12  1  0.895  0.075  0.391  1.0
  O  O13  1  0.243  0.557  0.279  1.0
  O  O14  1  0.330  0.971  0.693  1.0
  O  O15  1  0.355  0.175  0.859  1.0
  O  O16  1  0.836  0.836  0.664  1.0
  O  O17  1  0.586  0.586  0.414  1.0
  O  O18  1  0.664  0.664  0.836  1.0
  O  O19  1  0.279  0.920  0.243  1.0
  O  O20  1  0.693  0.007  0.330  1.0
  O  O21  1  0.557  0.243  0.920  1.0
  O  O22  1  0.007  0.693  0.971  1.0
  O  O23  1  0.075  0.895  0.640  1.0
  O  O24  1  0.610  0.859  0.175  1.0
  O  O25  1  0.391  0.640  0.895  1.0
  O  O26  1  0.859  0.610  0.355  1.0
  O  O27  1  0.640  0.391  0.075  1.0
  O  O28  1  0.920  0.279  0.557  1.0
  O  O29  1  0.175  0.355  0.610  1.0
[/CIF]
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The material described by CaCr2(PO5)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Cr(1) 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 and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Cr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaCr2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.886
_cell_length_b   8.768
_cell_length_c   6.869
_cell_angle_alpha   77.384
_cell_angle_beta   59.931
_cell_angle_gamma   42.685
_symmetry_Int_Tables_number   1
_cell_volume   337.734
_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
  Ca  Ca0  1  0.250  0.250  0.250  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.625  0.625  0.125  1.0
  Cr  Cr3  1  0.625  0.125  0.625  1.0
  Cr  Cr4  1  0.625  0.625  0.625  1.0
  Cr  Cr5  1  0.125  0.625  0.625  1.0
  P  P6  1  0.792  0.792  0.208  1.0
  P  P7  1  0.458  0.458  0.042  1.0
  P  P8  1  0.208  0.208  0.792  1.0
  P  P9  1  0.042  0.042  0.458  1.0
  O  O10  1  0.971  0.330  0.007  1.0
  O  O11  1  0.414  0.414  0.586  1.0
  O  O12  1  0.895  0.075  0.391  1.0
  O  O13  1  0.243  0.557  0.279  1.0
  O  O14  1  0.330  0.971  0.693  1.0
  O  O15  1  0.355  0.175  0.859  1.0
  O  O16  1  0.836  0.836  0.664  1.0
  O  O17  1  0.586  0.586  0.414  1.0
  O  O18  1  0.664  0.664  0.836  1.0
  O  O19  1  0.279  0.920  0.243  1.0
  O  O20  1  0.693  0.007  0.330  1.0
  O  O21  1  0.557  0.243  0.920  1.0
  O  O22  1  0.007  0.693  0.971  1.0
  O  O23  1  0.075  0.895  0.640  1.0
  O  O24  1  0.610  0.859  0.175  1.0
  O  O25  1  0.391  0.640  0.895  1.0
  O  O26  1  0.859  0.610  0.355  1.0
  O  O27  1  0.640  0.391  0.075  1.0
  O  O28  1  0.920  0.279  0.557  1.0
  O  O29  1  0.175  0.355  0.610  1.0
[/CIF]
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