The material structure described by NiCrO4 crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.907
_cell_length_b   4.907
_cell_length_c   6.099
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.402
_symmetry_Int_Tables_number   1
_cell_volume   135.803
_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  0.642  0.358  0.250  1.0
  Cr  Cr1  1  0.358  0.642  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.220  0.268  0.750  1.0
  O  O5  1  0.780  0.732  0.250  1.0
  O  O6  1  0.268  0.220  0.250  1.0
  O  O7  1  0.732  0.780  0.750  1.0
  O  O8  1  0.241  0.759  0.965  1.0
  O  O9  1  0.759  0.241  0.465  1.0
  O  O10  1  0.759  0.241  0.035  1.0
  O  O11  1  0.241  0.759  0.535  1.0
[/CIF]
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The material structure described by NiCrO4 crystallizes in the orthorhombic Cmcm space group. Cr(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CrO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cr(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.907
_cell_length_b   4.907
_cell_length_c   6.099
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.402
_symmetry_Int_Tables_number   1
_cell_volume   135.803
_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  0.642  0.358  0.250  1.0
  Cr  Cr1  1  0.358  0.642  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.220  0.268  0.750  1.0
  O  O5  1  0.780  0.732  0.250  1.0
  O  O6  1  0.268  0.220  0.250  1.0
  O  O7  1  0.732  0.780  0.750  1.0
  O  O8  1  0.241  0.759  0.965  1.0
  O  O9  1  0.759  0.241  0.465  1.0
  O  O10  1  0.759  0.241  0.035  1.0
  O  O11  1  0.241  0.759  0.535  1.0
[/CIF]
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