The compound described by LaCrOSe2 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 3-coordinate geometry to two equivalent Se(2), four equivalent Se(1), and three equivalent O(1) atoms. Cr(1) is bonded to two equivalent Se(1), three equivalent Se(2), and one O(1) atom to form distorted edge-sharing CrSe5O octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Cr(1) atoms. In the second Se site, Se(2) is bonded to two equivalent La(1) and three equivalent Cr(1) atoms to form distorted SeLa2Cr3 trigonal bipyramids that share corners with five equivalent O(1)La3Cr tetrahedra, corners with four equivalent Se(2)La2Cr3 trigonal bipyramids, edges with two equivalent O(1)La3Cr tetrahedra, and edges with two equivalent Se(2)La2Cr3 trigonal bipyramids. O(1) is bonded to three equivalent La(1) and one Cr(1) atom to form OLa3Cr tetrahedra that share corners with two equivalent O(1)La3Cr tetrahedra, corners with five equivalent Se(2)La2Cr3 trigonal bipyramids, edges with two equivalent O(1)La3Cr tetrahedra, and edges with two equivalent Se(2)La2Cr3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LaCrSe2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.898
_cell_length_b   8.783
_cell_length_c   11.706
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   400.794
_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  0.750  0.954  0.862  1.0
  La  La1  1  0.250  0.046  0.138  1.0
  La  La2  1  0.250  0.546  0.362  1.0
  La  La3  1  0.750  0.454  0.638  1.0
  Cr  Cr4  1  0.250  0.675  0.026  1.0
  Cr  Cr5  1  0.750  0.325  0.974  1.0
  Cr  Cr6  1  0.750  0.825  0.526  1.0
  Cr  Cr7  1  0.250  0.175  0.474  1.0
  Se  Se8  1  0.750  0.746  0.171  1.0
  Se  Se9  1  0.250  0.254  0.829  1.0
  Se  Se10  1  0.250  0.754  0.671  1.0
  Se  Se11  1  0.750  0.246  0.329  1.0
  Se  Se12  1  0.750  0.596  0.893  1.0
  Se  Se13  1  0.250  0.404  0.107  1.0
  Se  Se14  1  0.250  0.904  0.393  1.0
  Se  Se15  1  0.750  0.096  0.607  1.0
  O  O16  1  0.750  0.610  0.464  1.0
  O  O17  1  0.250  0.390  0.536  1.0
  O  O18  1  0.250  0.891  0.964  1.0
  O  O19  1  0.750  0.110  0.036  1.0
[/CIF]
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The compound described by LaCrOSe2 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 3-coordinate geometry to two equivalent Se(2), four equivalent Se(1), and three equivalent O(1) atoms. Cr(1) is bonded to two equivalent Se(1), three equivalent Se(2), and one O(1) atom to form distorted edge-sharing CrSe5O octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Cr(1) atoms. In the second Se site, Se(2) is bonded to two equivalent La(1) and three equivalent Cr(1) atoms to form distorted SeLa2Cr3 trigonal bipyramids that share corners with five equivalent O(1)La3Cr tetrahedra, corners with four equivalent Se(2)La2Cr3 trigonal bipyramids, edges with two equivalent O(1)La3Cr tetrahedra, and edges with two equivalent Se(2)La2Cr3 trigonal bipyramids. O(1) is bonded to three equivalent La(1) and one Cr(1) atom to form OLa3Cr tetrahedra that share corners with two equivalent O(1)La3Cr tetrahedra, corners with five equivalent Se(2)La2Cr3 trigonal bipyramids, edges with two equivalent O(1)La3Cr tetrahedra, and edges with two equivalent Se(2)La2Cr3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LaCrSe2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.898
_cell_length_b   8.783
_cell_length_c   11.706
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   400.794
_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  0.750  0.954  0.862  1.0
  La  La1  1  0.250  0.046  0.138  1.0
  La  La2  1  0.250  0.546  0.362  1.0
  La  La3  1  0.750  0.454  0.638  1.0
  Cr  Cr4  1  0.250  0.675  0.026  1.0
  Cr  Cr5  1  0.750  0.325  0.974  1.0
  Cr  Cr6  1  0.750  0.825  0.526  1.0
  Cr  Cr7  1  0.250  0.175  0.474  1.0
  Se  Se8  1  0.750  0.746  0.171  1.0
  Se  Se9  1  0.250  0.254  0.829  1.0
  Se  Se10  1  0.250  0.754  0.671  1.0
  Se  Se11  1  0.750  0.246  0.329  1.0
  Se  Se12  1  0.750  0.596  0.893  1.0
  Se  Se13  1  0.250  0.404  0.107  1.0
  Se  Se14  1  0.250  0.904  0.393  1.0
  Se  Se15  1  0.750  0.096  0.607  1.0
  O  O16  1  0.750  0.610  0.464  1.0
  O  O17  1  0.250  0.390  0.536  1.0
  O  O18  1  0.250  0.891  0.964  1.0
  O  O19  1  0.750  0.110  0.036  1.0
[/CIF]
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