The material described by Cr4Zn(CuO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and faces with two equivalent Zn(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with two equivalent Zn(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Zn(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form ZnO12 cuboctahedra that share faces with two equivalent Cr(2)O6 octahedra and faces with six equivalent Cr(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), one Cr(2), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1), one Cu(1), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.366
_cell_length_c   6.365
_cell_angle_alpha   70.489
_cell_angle_beta   70.562
_cell_angle_gamma   109.421
_symmetry_Int_Tables_number   1
_cell_volume   198.228
_cell_formula_units_Z   1
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
  Zn  Zn0  1  1.000  0.000  1.000  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Cr  Cr4  1  0.500  1.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  1.000  1.0
  Cu  Cu6  1  0.500  1.000  0.500  1.0
  Cu  Cu7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.691  0.170  0.141  1.0
  O  O9  1  0.309  0.830  0.859  1.0
  O  O10  1  0.310  0.169  0.520  1.0
  O  O11  1  0.141  0.310  0.169  1.0
  O  O12  1  0.168  0.859  0.311  1.0
  O  O13  1  0.831  0.520  0.310  1.0
  O  O14  1  0.521  0.689  0.170  1.0
  O  O15  1  0.832  0.141  0.689  1.0
  O  O16  1  0.690  0.831  0.480  1.0
  O  O17  1  0.859  0.690  0.831  1.0
  O  O18  1  0.169  0.480  0.690  1.0
  O  O19  1  0.479  0.311  0.830  1.0
[/CIF]
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The material described by Cr4Zn(CuO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and faces with two equivalent Zn(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the second Cr site, Cr(2) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with two equivalent Zn(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Zn(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form ZnO12 cuboctahedra that share faces with two equivalent Cr(2)O6 octahedra and faces with six equivalent Cr(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), one Cr(2), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cr(1), one Cu(1), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.352
_cell_length_b   6.366
_cell_length_c   6.365
_cell_angle_alpha   70.489
_cell_angle_beta   70.562
_cell_angle_gamma   109.421
_symmetry_Int_Tables_number   1
_cell_volume   198.228
_cell_formula_units_Z   1
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
  Zn  Zn0  1  1.000  0.000  1.000  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Cr  Cr4  1  0.500  1.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  1.000  1.0
  Cu  Cu6  1  0.500  1.000  0.500  1.0
  Cu  Cu7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.691  0.170  0.141  1.0
  O  O9  1  0.309  0.830  0.859  1.0
  O  O10  1  0.310  0.169  0.520  1.0
  O  O11  1  0.141  0.310  0.169  1.0
  O  O12  1  0.168  0.859  0.311  1.0
  O  O13  1  0.831  0.520  0.310  1.0
  O  O14  1  0.521  0.689  0.170  1.0
  O  O15  1  0.832  0.141  0.689  1.0
  O  O16  1  0.690  0.831  0.480  1.0
  O  O17  1  0.859  0.690  0.831  1.0
  O  O18  1  0.169  0.480  0.690  1.0
  O  O19  1  0.479  0.311  0.830  1.0
[/CIF]
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