The crystal structure described by SrCuLaSe3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), and four equivalent Se(2) atoms. La(1) is bonded in a 7-coordinate geometry to one Se(2), three equivalent Se(1), and three equivalent Se(3) atoms. Cu(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form corner-sharing CuSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Sr(1), three equivalent La(1), and one Cu(1) atom to form distorted SeSr2La3Cu octahedra that share corners with six equivalent Se(2)Sr4LaCu octahedra, corners with seven equivalent Se(3)SrLa3Cu2 octahedra, edges with three equivalent Se(3)SrLa3Cu2 octahedra, edges with four equivalent Se(1)Sr2La3Cu octahedra, and faces with two equivalent Se(2)Sr4LaCu octahedra. The corner-sharing octahedral tilt angles range from 22-62°. In the second Se site, Se(2) is bonded to four equivalent Sr(1), one La(1), and one Cu(1) atom to form distorted SeSr4LaCu octahedra that share  a cornercorner with one Se(3)SrLa3Cu2 octahedra, corners with four equivalent Se(2)Sr4LaCu octahedra, corners with six equivalent Se(1)Sr2La3Cu octahedra, edges with four equivalent Se(2)Sr4LaCu octahedra, edges with four equivalent Se(3)SrLa3Cu2 octahedra, and faces with two equivalent Se(1)Sr2La3Cu octahedra. The corner-sharing octahedral tilt angles range from 22-62°. In the third Se site, Se(3) is bonded to one Sr(1), three equivalent La(1), and two equivalent Cu(1) atoms to form distorted SeSrLa3Cu2 octahedra that share  a cornercorner with one Se(2)Sr4LaCu octahedra, corners with seven equivalent Se(1)Sr2La3Cu octahedra, edges with three equivalent Se(1)Sr2La3Cu octahedra, edges with four equivalent Se(2)Sr4LaCu octahedra, and edges with four equivalent Se(3)SrLa3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. is represented by the CIF file [CIF]
data_SrLaCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.296
_cell_length_b   8.566
_cell_length_c   16.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.316
_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
  Sr  Sr0  1  0.250  0.091  0.216  1.0
  Sr  Sr1  1  0.250  0.591  0.284  1.0
  Sr  Sr2  1  0.750  0.909  0.784  1.0
  Sr  Sr3  1  0.750  0.409  0.716  1.0
  La  La4  1  0.250  0.258  0.960  1.0
  La  La5  1  0.250  0.758  0.540  1.0
  La  La6  1  0.750  0.742  0.040  1.0
  La  La7  1  0.750  0.242  0.460  1.0
  Cu  Cu8  1  0.250  0.122  0.634  1.0
  Cu  Cu9  1  0.250  0.622  0.866  1.0
  Cu  Cu10  1  0.750  0.878  0.366  1.0
  Cu  Cu11  1  0.750  0.378  0.134  1.0
  Se  Se12  1  0.250  0.377  0.564  1.0
  Se  Se13  1  0.250  0.877  0.936  1.0
  Se  Se14  1  0.750  0.623  0.436  1.0
  Se  Se15  1  0.750  0.123  0.064  1.0
  Se  Se16  1  0.250  0.178  0.781  1.0
  Se  Se17  1  0.250  0.678  0.719  1.0
  Se  Se18  1  0.750  0.822  0.219  1.0
  Se  Se19  1  0.750  0.322  0.281  1.0
  Se  Se20  1  0.250  0.008  0.403  1.0
  Se  Se21  1  0.250  0.508  0.097  1.0
  Se  Se22  1  0.750  0.992  0.597  1.0
  Se  Se23  1  0.750  0.492  0.903  1.0
[/CIF]
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The crystal structure described by SrCuLaSe3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(1), and four equivalent Se(2) atoms. La(1) is bonded in a 7-coordinate geometry to one Se(2), three equivalent Se(1), and three equivalent Se(3) atoms. Cu(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form corner-sharing CuSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Sr(1), three equivalent La(1), and one Cu(1) atom to form distorted SeSr2La3Cu octahedra that share corners with six equivalent Se(2)Sr4LaCu octahedra, corners with seven equivalent Se(3)SrLa3Cu2 octahedra, edges with three equivalent Se(3)SrLa3Cu2 octahedra, edges with four equivalent Se(1)Sr2La3Cu octahedra, and faces with two equivalent Se(2)Sr4LaCu octahedra. The corner-sharing octahedral tilt angles range from 22-62°. In the second Se site, Se(2) is bonded to four equivalent Sr(1), one La(1), and one Cu(1) atom to form distorted SeSr4LaCu octahedra that share  a cornercorner with one Se(3)SrLa3Cu2 octahedra, corners with four equivalent Se(2)Sr4LaCu octahedra, corners with six equivalent Se(1)Sr2La3Cu octahedra, edges with four equivalent Se(2)Sr4LaCu octahedra, edges with four equivalent Se(3)SrLa3Cu2 octahedra, and faces with two equivalent Se(1)Sr2La3Cu octahedra. The corner-sharing octahedral tilt angles range from 22-62°. In the third Se site, Se(3) is bonded to one Sr(1), three equivalent La(1), and two equivalent Cu(1) atoms to form distorted SeSrLa3Cu2 octahedra that share  a cornercorner with one Se(2)Sr4LaCu octahedra, corners with seven equivalent Se(1)Sr2La3Cu octahedra, edges with three equivalent Se(1)Sr2La3Cu octahedra, edges with four equivalent Se(2)Sr4LaCu octahedra, and edges with four equivalent Se(3)SrLa3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. is represented by the CIF file [CIF]
data_SrLaCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.296
_cell_length_b   8.566
_cell_length_c   16.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.316
_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
  Sr  Sr0  1  0.250  0.091  0.216  1.0
  Sr  Sr1  1  0.250  0.591  0.284  1.0
  Sr  Sr2  1  0.750  0.909  0.784  1.0
  Sr  Sr3  1  0.750  0.409  0.716  1.0
  La  La4  1  0.250  0.258  0.960  1.0
  La  La5  1  0.250  0.758  0.540  1.0
  La  La6  1  0.750  0.742  0.040  1.0
  La  La7  1  0.750  0.242  0.460  1.0
  Cu  Cu8  1  0.250  0.122  0.634  1.0
  Cu  Cu9  1  0.250  0.622  0.866  1.0
  Cu  Cu10  1  0.750  0.878  0.366  1.0
  Cu  Cu11  1  0.750  0.378  0.134  1.0
  Se  Se12  1  0.250  0.377  0.564  1.0
  Se  Se13  1  0.250  0.877  0.936  1.0
  Se  Se14  1  0.750  0.623  0.436  1.0
  Se  Se15  1  0.750  0.123  0.064  1.0
  Se  Se16  1  0.250  0.178  0.781  1.0
  Se  Se17  1  0.250  0.678  0.719  1.0
  Se  Se18  1  0.750  0.822  0.219  1.0
  Se  Se19  1  0.750  0.322  0.281  1.0
  Se  Se20  1  0.250  0.008  0.403  1.0
  Se  Se21  1  0.250  0.508  0.097  1.0
  Se  Se22  1  0.750  0.992  0.597  1.0
  Se  Se23  1  0.750  0.492  0.903  1.0
[/CIF]
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