The material described by SrCrCu3Se4 crystallizes in the triclinic P1 space group. Sr(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form SrSe4 tetrahedra that share corners with four equivalent Cr(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Cu(3)Se4 tetrahedra. Cr(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form CrSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, edges with two equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Cu(2)Se4 tetrahedra, and edges with two equivalent Cu(3)Se4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form distorted CuSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, corners with four equivalent Cu(3)Se4 tetrahedra, and edges with two equivalent Cr(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form distorted CuSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(3)Se4 tetrahedra, and edges with two equivalent Cr(1)Se4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form distorted CuSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and edges with two equivalent Cr(1)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the second Se site, Se(2) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the third Se site, Se(3) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_SrCrCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.043
_cell_length_b   6.031
_cell_length_c   6.016
_cell_angle_alpha   89.971
_cell_angle_beta   89.907
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   219.226
_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
  Sr  Sr0  1  0.499  0.499  0.500  1.0
  Cr  Cr1  1  1.000  0.001  0.000  1.0
  Cu  Cu2  1  1.000  0.500  1.000  1.0
  Cu  Cu3  1  0.000  1.000  0.500  1.0
  Cu  Cu4  1  0.500  1.000  1.000  1.0
  Se  Se5  1  0.226  0.226  0.225  1.0
  Se  Se6  1  0.774  0.774  0.226  1.0
  Se  Se7  1  0.226  0.775  0.775  1.0
  Se  Se8  1  0.774  0.226  0.774  1.0
[/CIF]
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The material described by SrCrCu3Se4 crystallizes in the triclinic P1 space group. Sr(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form SrSe4 tetrahedra that share corners with four equivalent Cr(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Cu(3)Se4 tetrahedra. Cr(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form CrSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, edges with two equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Cu(2)Se4 tetrahedra, and edges with two equivalent Cu(3)Se4 tetrahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form distorted CuSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, corners with four equivalent Cu(3)Se4 tetrahedra, and edges with two equivalent Cr(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form distorted CuSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(3)Se4 tetrahedra, and edges with two equivalent Cr(1)Se4 tetrahedra. In the third Cu site, Cu(3) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form distorted CuSe4 tetrahedra that share corners with four equivalent Sr(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and edges with two equivalent Cr(1)Se4 tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the second Se site, Se(2) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the third Se site, Se(3) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Sr(1), one Cr(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing SeSrCrCu3 trigonal bipyramids. is represented by the CIF file [CIF]
data_SrCrCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.043
_cell_length_b   6.031
_cell_length_c   6.016
_cell_angle_alpha   89.971
_cell_angle_beta   89.907
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   219.226
_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
  Sr  Sr0  1  0.499  0.499  0.500  1.0
  Cr  Cr1  1  1.000  0.001  0.000  1.0
  Cu  Cu2  1  1.000  0.500  1.000  1.0
  Cu  Cu3  1  0.000  1.000  0.500  1.0
  Cu  Cu4  1  0.500  1.000  1.000  1.0
  Se  Se5  1  0.226  0.226  0.225  1.0
  Se  Se6  1  0.774  0.774  0.226  1.0
  Se  Se7  1  0.226  0.775  0.775  1.0
  Se  Se8  1  0.774  0.226  0.774  1.0
[/CIF]
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