The material structure described by LaCrSe3 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent Se(3), three equivalent Se(2), and four equivalent Se(1) atoms. Cr(1) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms to form edge-sharing CrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent La(1) and one Cr(1) atom to form distorted SeLa4Cr square pyramids that share corners with four equivalent Se(1)La4Cr square pyramids, corners with three equivalent Se(3)La2Cr3 trigonal bipyramids, edges with four equivalent Se(1)La4Cr square pyramids, and edges with four equivalent Se(3)La2Cr3 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Cr(1) atoms. In the third Se site, Se(3) is bonded to two equivalent La(1) and three equivalent Cr(1) atoms to form distorted SeLa2Cr3 trigonal bipyramids that share corners with three equivalent Se(1)La4Cr square pyramids, corners with four equivalent Se(3)La2Cr3 trigonal bipyramids, edges with four equivalent Se(1)La4Cr square pyramids, and edges with two equivalent Se(3)La2Cr3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LaCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.999
_cell_length_b   8.239
_cell_length_c   13.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.701
_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
  La  La0  1  0.250  0.093  0.828  1.0
  La  La1  1  0.250  0.593  0.672  1.0
  La  La2  1  0.750  0.907  0.172  1.0
  La  La3  1  0.750  0.407  0.328  1.0
  Cr  Cr4  1  0.250  0.339  0.052  1.0
  Cr  Cr5  1  0.250  0.839  0.448  1.0
  Cr  Cr6  1  0.750  0.661  0.948  1.0
  Cr  Cr7  1  0.750  0.161  0.552  1.0
  Se  Se8  1  0.250  0.192  0.211  1.0
  Se  Se9  1  0.250  0.692  0.289  1.0
  Se  Se10  1  0.750  0.808  0.789  1.0
  Se  Se11  1  0.750  0.308  0.711  1.0
  Se  Se12  1  0.250  0.340  0.495  1.0
  Se  Se13  1  0.250  0.840  0.005  1.0
  Se  Se14  1  0.750  0.660  0.505  1.0
  Se  Se15  1  0.750  0.160  0.995  1.0
  Se  Se16  1  0.250  0.487  0.893  1.0
  Se  Se17  1  0.250  0.987  0.607  1.0
  Se  Se18  1  0.750  0.513  0.107  1.0
  Se  Se19  1  0.750  0.013  0.393  1.0
[/CIF]
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The material structure described by LaCrSe3 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent Se(3), three equivalent Se(2), and four equivalent Se(1) atoms. Cr(1) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms to form edge-sharing CrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent La(1) and one Cr(1) atom to form distorted SeLa4Cr square pyramids that share corners with four equivalent Se(1)La4Cr square pyramids, corners with three equivalent Se(3)La2Cr3 trigonal bipyramids, edges with four equivalent Se(1)La4Cr square pyramids, and edges with four equivalent Se(3)La2Cr3 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Cr(1) atoms. In the third Se site, Se(3) is bonded to two equivalent La(1) and three equivalent Cr(1) atoms to form distorted SeLa2Cr3 trigonal bipyramids that share corners with three equivalent Se(1)La4Cr square pyramids, corners with four equivalent Se(3)La2Cr3 trigonal bipyramids, edges with four equivalent Se(1)La4Cr square pyramids, and edges with two equivalent Se(3)La2Cr3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LaCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.999
_cell_length_b   8.239
_cell_length_c   13.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.701
_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
  La  La0  1  0.250  0.093  0.828  1.0
  La  La1  1  0.250  0.593  0.672  1.0
  La  La2  1  0.750  0.907  0.172  1.0
  La  La3  1  0.750  0.407  0.328  1.0
  Cr  Cr4  1  0.250  0.339  0.052  1.0
  Cr  Cr5  1  0.250  0.839  0.448  1.0
  Cr  Cr6  1  0.750  0.661  0.948  1.0
  Cr  Cr7  1  0.750  0.161  0.552  1.0
  Se  Se8  1  0.250  0.192  0.211  1.0
  Se  Se9  1  0.250  0.692  0.289  1.0
  Se  Se10  1  0.750  0.808  0.789  1.0
  Se  Se11  1  0.750  0.308  0.711  1.0
  Se  Se12  1  0.250  0.340  0.495  1.0
  Se  Se13  1  0.250  0.840  0.005  1.0
  Se  Se14  1  0.750  0.660  0.505  1.0
  Se  Se15  1  0.750  0.160  0.995  1.0
  Se  Se16  1  0.250  0.487  0.893  1.0
  Se  Se17  1  0.250  0.987  0.607  1.0
  Se  Se18  1  0.750  0.513  0.107  1.0
  Se  Se19  1  0.750  0.013  0.393  1.0
[/CIF]
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