The material described by CrGaSe3 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form CrSe6 octahedra that share corners with three equivalent Ga(1)Se4 tetrahedra, edges with four equivalent Cr(1)Se6 octahedra, and edges with two equivalent Ga(1)Se4 tetrahedra. Ga(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share corners with three equivalent Cr(1)Se6 octahedra, corners with two equivalent Ga(1)Se4 tetrahedra, and edges with two equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cr(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Ga(1) atoms. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to two equivalent Cr(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_CrGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.766
_cell_length_b   10.260
_cell_length_c   12.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.742
_cell_formula_units_Z   4
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  0.250  0.404  0.610  1.0
  Cr  Cr1  1  0.750  0.596  0.390  1.0
  Cr  Cr2  1  0.250  0.904  0.890  1.0
  Cr  Cr3  1  0.750  0.096  0.110  1.0
  Ga  Ga4  1  0.750  0.267  0.794  1.0
  Ga  Ga5  1  0.250  0.733  0.206  1.0
  Ga  Ga6  1  0.750  0.767  0.706  1.0
  Ga  Ga7  1  0.250  0.233  0.294  1.0
  Se  Se8  1  0.250  0.927  0.095  1.0
  Se  Se9  1  0.750  0.073  0.905  1.0
  Se  Se10  1  0.250  0.427  0.405  1.0
  Se  Se11  1  0.750  0.573  0.595  1.0
  Se  Se12  1  0.750  0.090  0.319  1.0
  Se  Se13  1  0.250  0.910  0.681  1.0
  Se  Se14  1  0.750  0.590  0.181  1.0
  Se  Se15  1  0.250  0.410  0.819  1.0
  Se  Se16  1  0.250  0.265  0.105  1.0
  Se  Se17  1  0.750  0.735  0.895  1.0
  Se  Se18  1  0.250  0.765  0.395  1.0
  Se  Se19  1  0.750  0.235  0.605  1.0
[/CIF]
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The material described by CrGaSe3 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form CrSe6 octahedra that share corners with three equivalent Ga(1)Se4 tetrahedra, edges with four equivalent Cr(1)Se6 octahedra, and edges with two equivalent Ga(1)Se4 tetrahedra. Ga(1) is bonded to one Se(1), one Se(3), and two equivalent Se(2) atoms to form GaSe4 tetrahedra that share corners with three equivalent Cr(1)Se6 octahedra, corners with two equivalent Ga(1)Se4 tetrahedra, and edges with two equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cr(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SeCr3Ga trigonal pyramids. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Ga(1) atoms. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to two equivalent Cr(1) and one Ga(1) atom. is represented by the CIF card [CIF]
data_CrGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.766
_cell_length_b   10.260
_cell_length_c   12.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.742
_cell_formula_units_Z   4
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  0.250  0.404  0.610  1.0
  Cr  Cr1  1  0.750  0.596  0.390  1.0
  Cr  Cr2  1  0.250  0.904  0.890  1.0
  Cr  Cr3  1  0.750  0.096  0.110  1.0
  Ga  Ga4  1  0.750  0.267  0.794  1.0
  Ga  Ga5  1  0.250  0.733  0.206  1.0
  Ga  Ga6  1  0.750  0.767  0.706  1.0
  Ga  Ga7  1  0.250  0.233  0.294  1.0
  Se  Se8  1  0.250  0.927  0.095  1.0
  Se  Se9  1  0.750  0.073  0.905  1.0
  Se  Se10  1  0.250  0.427  0.405  1.0
  Se  Se11  1  0.750  0.573  0.595  1.0
  Se  Se12  1  0.750  0.090  0.319  1.0
  Se  Se13  1  0.250  0.910  0.681  1.0
  Se  Se14  1  0.750  0.590  0.181  1.0
  Se  Se15  1  0.250  0.410  0.819  1.0
  Se  Se16  1  0.250  0.265  0.105  1.0
  Se  Se17  1  0.750  0.735  0.895  1.0
  Se  Se18  1  0.250  0.765  0.395  1.0
  Se  Se19  1  0.750  0.235  0.605  1.0
[/CIF]
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