The crystal structure described by Cr4(Ga2Se5)3 crystallizes in the monoclinic Cm space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(8) atoms to form CrSe6 octahedra that share corners with two equivalent Ga(1)Se4 tetrahedra, corners with two equivalent Ga(2)Se4 tetrahedra, and edges with six equivalent Cr(2)Se6 octahedra. In the second Cr site, Cr(2) is bonded to one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(8) atoms to form CrSe6 octahedra that share corners with two equivalent Ga(1)Se4 tetrahedra, corners with two equivalent Ga(2)Se4 tetrahedra, edges with three equivalent Cr(1)Se6 octahedra, and edges with three equivalent Cr(2)Se6 octahedra. In the third Cr site, Cr(3) is bonded to one Se(10), one Se(7), two equivalent Se(2), and two equivalent Se(6) atoms to form CrSe6 octahedra that share corners with two equivalent Ga(2)Se4 tetrahedra, corners with two equivalent Ga(3)Se4 tetrahedra, edges with two equivalent Ga(2)Se4 tetrahedra, and edges with two equivalent Ga(3)Se4 tetrahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(3), one Se(5), and two equivalent Se(9) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Cr(1)Se6 octahedra, corners with two equivalent Cr(2)Se6 octahedra, corners with two equivalent Ga(3)Se4 tetrahedra, and corners with three equivalent Ga(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Ga site, Ga(2) is bonded to one Se(7), one Se(8), and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Cr(1)Se6 octahedra,  a cornercorner with one Cr(3)Se6 octahedra, corners with two equivalent Cr(2)Se6 octahedra, corners with three equivalent Ga(2)Se4 tetrahedra, and  an edgeedge with one Cr(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 20-61°. In the third Ga site, Ga(3) is bonded to one Se(10), one Se(9), and two equivalent Se(6) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Cr(3)Se6 octahedra, corners with two equivalent Ga(1)Se4 tetrahedra, corners with three equivalent Ga(3)Se4 tetrahedra, and  an edgeedge with one Cr(3)Se6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are ten inequivalent Se sites. In the first Se site, Se(10) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(3) atoms. In the second Se site, Se(1) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the third Se site, Se(2) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(2) atoms. In the fourth Se site, Se(3) is bonded to one Cr(1), two equivalent Cr(2), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the fifth Se site, Se(4) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the sixth Se site, Se(5) is bonded in a water-like geometry to two equivalent Ga(1) atoms. In the seventh Se site, Se(6) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(3) atoms. In the eighth Se site, Se(7) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(2) atoms. In the ninth Se site, Se(8) is bonded to one Cr(1), two equivalent Cr(2), and one Ga(2) atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the tenth Se site, Se(9) is bonded in a trigonal non-coplanar geometry to one Ga(3) and two equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_Cr4(Ga2Se5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.578
_cell_length_c   15.918
_cell_angle_alpha   85.904
_cell_angle_beta   85.904
_cell_angle_gamma   118.454
_symmetry_Int_Tables_number   1
_cell_volume   599.667
_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
  Cr  Cr0  1  0.435  0.435  0.690  1.0
  Cr  Cr1  1  0.093  0.779  0.688  1.0
  Cr  Cr2  1  0.779  0.093  0.688  1.0
  Cr  Cr3  1  0.306  0.306  0.088  1.0
  Ga  Ga4  1  0.849  0.529  0.451  1.0
  Ga  Ga5  1  0.529  0.849  0.451  1.0
  Ga  Ga6  1  0.361  0.024  0.928  1.0
  Ga  Ga7  1  0.587  0.248  0.247  1.0
  Ga  Ga8  1  0.024  0.361  0.928  1.0
  Ga  Ga9  1  0.248  0.587  0.247  1.0
  Se  Se10  1  0.135  0.135  0.606  1.0
  Se  Se11  1  0.659  0.354  0.980  1.0
  Se  Se12  1  0.798  0.461  0.607  1.0
  Se  Se13  1  0.354  0.659  0.980  1.0
  Se  Se14  1  0.739  0.739  0.772  1.0
  Se  Se15  1  0.461  0.798  0.607  1.0
  Se  Se16  1  0.885  0.885  0.394  1.0
  Se  Se17  1  0.257  0.951  0.194  1.0
  Se  Se18  1  0.014  0.014  0.996  1.0
  Se  Se19  1  0.408  0.069  0.771  1.0
  Se  Se20  1  0.506  0.202  0.405  1.0
  Se  Se21  1  0.951  0.257  0.194  1.0
  Se  Se22  1  0.069  0.408  0.771  1.0
  Se  Se23  1  0.202  0.506  0.405  1.0
  Se  Se24  1  0.594  0.594  0.181  1.0
[/CIF]
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The crystal structure described by Cr4(Ga2Se5)3 crystallizes in the monoclinic Cm space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(8) atoms to form CrSe6 octahedra that share corners with two equivalent Ga(1)Se4 tetrahedra, corners with two equivalent Ga(2)Se4 tetrahedra, and edges with six equivalent Cr(2)Se6 octahedra. In the second Cr site, Cr(2) is bonded to one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(8) atoms to form CrSe6 octahedra that share corners with two equivalent Ga(1)Se4 tetrahedra, corners with two equivalent Ga(2)Se4 tetrahedra, edges with three equivalent Cr(1)Se6 octahedra, and edges with three equivalent Cr(2)Se6 octahedra. In the third Cr site, Cr(3) is bonded to one Se(10), one Se(7), two equivalent Se(2), and two equivalent Se(6) atoms to form CrSe6 octahedra that share corners with two equivalent Ga(2)Se4 tetrahedra, corners with two equivalent Ga(3)Se4 tetrahedra, edges with two equivalent Ga(2)Se4 tetrahedra, and edges with two equivalent Ga(3)Se4 tetrahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(3), one Se(5), and two equivalent Se(9) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Cr(1)Se6 octahedra, corners with two equivalent Cr(2)Se6 octahedra, corners with two equivalent Ga(3)Se4 tetrahedra, and corners with three equivalent Ga(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Ga site, Ga(2) is bonded to one Se(7), one Se(8), and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Cr(1)Se6 octahedra,  a cornercorner with one Cr(3)Se6 octahedra, corners with two equivalent Cr(2)Se6 octahedra, corners with three equivalent Ga(2)Se4 tetrahedra, and  an edgeedge with one Cr(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 20-61°. In the third Ga site, Ga(3) is bonded to one Se(10), one Se(9), and two equivalent Se(6) atoms to form GaSe4 tetrahedra that share  a cornercorner with one Cr(3)Se6 octahedra, corners with two equivalent Ga(1)Se4 tetrahedra, corners with three equivalent Ga(3)Se4 tetrahedra, and  an edgeedge with one Cr(3)Se6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are ten inequivalent Se sites. In the first Se site, Se(10) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(3) atoms. In the second Se site, Se(1) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the third Se site, Se(2) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(2) atoms. In the fourth Se site, Se(3) is bonded to one Cr(1), two equivalent Cr(2), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the fifth Se site, Se(4) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the sixth Se site, Se(5) is bonded in a water-like geometry to two equivalent Ga(1) atoms. In the seventh Se site, Se(6) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(3) atoms. In the eighth Se site, Se(7) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Ga(2) atoms. In the ninth Se site, Se(8) is bonded to one Cr(1), two equivalent Cr(2), and one Ga(2) atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the tenth Se site, Se(9) is bonded in a trigonal non-coplanar geometry to one Ga(3) and two equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_Cr4(Ga2Se5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.578
_cell_length_c   15.918
_cell_angle_alpha   85.904
_cell_angle_beta   85.904
_cell_angle_gamma   118.454
_symmetry_Int_Tables_number   1
_cell_volume   599.667
_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
  Cr  Cr0  1  0.435  0.435  0.690  1.0
  Cr  Cr1  1  0.093  0.779  0.688  1.0
  Cr  Cr2  1  0.779  0.093  0.688  1.0
  Cr  Cr3  1  0.306  0.306  0.088  1.0
  Ga  Ga4  1  0.849  0.529  0.451  1.0
  Ga  Ga5  1  0.529  0.849  0.451  1.0
  Ga  Ga6  1  0.361  0.024  0.928  1.0
  Ga  Ga7  1  0.587  0.248  0.247  1.0
  Ga  Ga8  1  0.024  0.361  0.928  1.0
  Ga  Ga9  1  0.248  0.587  0.247  1.0
  Se  Se10  1  0.135  0.135  0.606  1.0
  Se  Se11  1  0.659  0.354  0.980  1.0
  Se  Se12  1  0.798  0.461  0.607  1.0
  Se  Se13  1  0.354  0.659  0.980  1.0
  Se  Se14  1  0.739  0.739  0.772  1.0
  Se  Se15  1  0.461  0.798  0.607  1.0
  Se  Se16  1  0.885  0.885  0.394  1.0
  Se  Se17  1  0.257  0.951  0.194  1.0
  Se  Se18  1  0.014  0.014  0.996  1.0
  Se  Se19  1  0.408  0.069  0.771  1.0
  Se  Se20  1  0.506  0.202  0.405  1.0
  Se  Se21  1  0.951  0.257  0.194  1.0
  Se  Se22  1  0.069  0.408  0.771  1.0
  Se  Se23  1  0.202  0.506  0.405  1.0
  Se  Se24  1  0.594  0.594  0.181  1.0
[/CIF]
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