The material described by YCr4(CuO4)3 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form YO12 cuboctahedra that share faces with eight equivalent Cr(1)O6 octahedra. 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 six equivalent Cr(1)O6 octahedra and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Cr(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Cr(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   6.399
_cell_length_c   6.399
_cell_angle_alpha   70.423
_cell_angle_beta   70.530
_cell_angle_gamma   109.368
_symmetry_Int_Tables_number   1
_cell_volume   201.714
_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
  Y  Y0  1  1.000  1.000  0.000  1.0
  Cr  Cr1  1  0.000  0.500  0.000  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  1.000  1.0
  Cr  Cr4  1  1.000  1.000  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.861  0.693  0.832  1.0
  O  O9  1  0.474  0.307  0.832  1.0
  O  O10  1  0.526  0.693  0.168  1.0
  O  O11  1  0.139  0.307  0.168  1.0
  O  O12  1  0.833  0.139  0.694  1.0
  O  O13  1  0.833  0.528  0.306  1.0
  O  O14  1  0.167  0.472  0.694  1.0
  O  O15  1  0.167  0.861  0.306  1.0
  O  O16  1  0.307  0.168  0.525  1.0
  O  O17  1  0.693  0.168  0.139  1.0
  O  O18  1  0.307  0.832  0.861  1.0
  O  O19  1  0.693  0.832  0.475  1.0
[/CIF]
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The material described by YCr4(CuO4)3 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form YO12 cuboctahedra that share faces with eight equivalent Cr(1)O6 octahedra. 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 six equivalent Cr(1)O6 octahedra and faces with two equivalent Y(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Cr(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Cr(1), and one Cu(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_YCr4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.399
_cell_length_b   6.399
_cell_length_c   6.399
_cell_angle_alpha   70.423
_cell_angle_beta   70.530
_cell_angle_gamma   109.368
_symmetry_Int_Tables_number   1
_cell_volume   201.714
_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
  Y  Y0  1  1.000  1.000  0.000  1.0
  Cr  Cr1  1  0.000  0.500  0.000  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  1.000  1.0
  Cr  Cr4  1  1.000  1.000  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.861  0.693  0.832  1.0
  O  O9  1  0.474  0.307  0.832  1.0
  O  O10  1  0.526  0.693  0.168  1.0
  O  O11  1  0.139  0.307  0.168  1.0
  O  O12  1  0.833  0.139  0.694  1.0
  O  O13  1  0.833  0.528  0.306  1.0
  O  O14  1  0.167  0.472  0.694  1.0
  O  O15  1  0.167  0.861  0.306  1.0
  O  O16  1  0.307  0.168  0.525  1.0
  O  O17  1  0.693  0.168  0.139  1.0
  O  O18  1  0.307  0.832  0.861  1.0
  O  O19  1  0.693  0.832  0.475  1.0
[/CIF]
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