The crystal structure described by CrPHO5 crystallizes in the triclinic P-1 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 CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) 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 45°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.213
_cell_length_b   7.246
_cell_length_c   5.206
_cell_angle_alpha   108.885
_cell_angle_beta   99.353
_cell_angle_gamma   105.969
_symmetry_Int_Tables_number   1
_cell_volume   171.892
_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  0.000  0.500  1.000  1.0
  Cr  Cr1  1  1.000  0.000  0.000  1.0
  P  P2  1  0.339  0.227  0.675  1.0
  P  P3  1  0.661  0.773  0.325  1.0
  H  H4  1  0.004  0.322  0.345  1.0
  H  H5  1  0.996  0.678  0.654  1.0
  O  O6  1  0.041  0.732  0.865  1.0
  O  O7  1  0.164  0.373  0.703  1.0
  O  O8  1  0.354  0.638  0.271  1.0
  O  O9  1  0.241  0.064  0.370  1.0
  O  O10  1  0.319  0.123  0.890  1.0
  O  O11  1  0.681  0.877  0.110  1.0
  O  O12  1  0.759  0.935  0.630  1.0
  O  O13  1  0.646  0.362  0.729  1.0
  O  O14  1  0.836  0.627  0.297  1.0
  O  O15  1  0.959  0.268  0.135  1.0
[/CIF]
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The crystal structure described by CrPHO5 crystallizes in the triclinic P-1 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 CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) 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 45°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cr(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.213
_cell_length_b   7.246
_cell_length_c   5.206
_cell_angle_alpha   108.885
_cell_angle_beta   99.353
_cell_angle_gamma   105.969
_symmetry_Int_Tables_number   1
_cell_volume   171.892
_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  0.000  0.500  1.000  1.0
  Cr  Cr1  1  1.000  0.000  0.000  1.0
  P  P2  1  0.339  0.227  0.675  1.0
  P  P3  1  0.661  0.773  0.325  1.0
  H  H4  1  0.004  0.322  0.345  1.0
  H  H5  1  0.996  0.678  0.654  1.0
  O  O6  1  0.041  0.732  0.865  1.0
  O  O7  1  0.164  0.373  0.703  1.0
  O  O8  1  0.354  0.638  0.271  1.0
  O  O9  1  0.241  0.064  0.370  1.0
  O  O10  1  0.319  0.123  0.890  1.0
  O  O11  1  0.681  0.877  0.110  1.0
  O  O12  1  0.759  0.935  0.630  1.0
  O  O13  1  0.646  0.362  0.729  1.0
  O  O14  1  0.836  0.627  0.297  1.0
  O  O15  1  0.959  0.268  0.135  1.0
[/CIF]
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