The crystal structure described by LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. In the second La site, La(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form LaN6 octahedra that share corners with six equivalent Cr(1)N4 tetrahedra and edges with two equivalent La(2)N6 octahedra. Cr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form CrN4 tetrahedra that share corners with three equivalent La(2)N6 octahedra and corners with two equivalent Cr(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-73°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Cr(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Cr(1) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent La(1) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.206
_cell_length_b   7.206
_cell_length_c   5.958
_cell_angle_alpha   78.681
_cell_angle_beta   78.681
_cell_angle_gamma   90.128
_symmetry_Int_Tables_number   1
_cell_volume   297.160
_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  0.336  0.664  0.750  1.0
  La  La1  1  0.664  0.336  0.250  1.0
  La  La2  1  0.097  0.903  0.250  1.0
  La  La3  1  0.903  0.097  0.750  1.0
  Cr  Cr4  1  0.373  0.199  0.758  1.0
  Cr  Cr5  1  0.627  0.801  0.242  1.0
  Cr  Cr6  1  0.801  0.627  0.742  1.0
  Cr  Cr7  1  0.199  0.373  0.258  1.0
  N  N8  1  0.998  0.770  0.662  1.0
  N  N9  1  0.856  0.410  0.841  1.0
  N  N10  1  0.770  0.998  0.162  1.0
  N  N11  1  0.144  0.590  0.159  1.0
  N  N12  1  0.002  0.230  0.338  1.0
  N  N13  1  0.230  0.002  0.838  1.0
  N  N14  1  0.590  0.144  0.659  1.0
  N  N15  1  0.639  0.684  0.989  1.0
  N  N16  1  0.361  0.316  0.011  1.0
  N  N17  1  0.410  0.856  0.341  1.0
  N  N18  1  0.684  0.639  0.489  1.0
  N  N19  1  0.316  0.361  0.511  1.0
[/CIF]
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The crystal structure described by LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), and four equivalent N(3) atoms. In the second La site, La(2) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form LaN6 octahedra that share corners with six equivalent Cr(1)N4 tetrahedra and edges with two equivalent La(2)N6 octahedra. Cr(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form CrN4 tetrahedra that share corners with three equivalent La(2)N6 octahedra and corners with two equivalent Cr(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-73°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Cr(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one Cr(1) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent La(1) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.206
_cell_length_b   7.206
_cell_length_c   5.958
_cell_angle_alpha   78.681
_cell_angle_beta   78.681
_cell_angle_gamma   90.128
_symmetry_Int_Tables_number   1
_cell_volume   297.160
_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  0.336  0.664  0.750  1.0
  La  La1  1  0.664  0.336  0.250  1.0
  La  La2  1  0.097  0.903  0.250  1.0
  La  La3  1  0.903  0.097  0.750  1.0
  Cr  Cr4  1  0.373  0.199  0.758  1.0
  Cr  Cr5  1  0.627  0.801  0.242  1.0
  Cr  Cr6  1  0.801  0.627  0.742  1.0
  Cr  Cr7  1  0.199  0.373  0.258  1.0
  N  N8  1  0.998  0.770  0.662  1.0
  N  N9  1  0.856  0.410  0.841  1.0
  N  N10  1  0.770  0.998  0.162  1.0
  N  N11  1  0.144  0.590  0.159  1.0
  N  N12  1  0.002  0.230  0.338  1.0
  N  N13  1  0.230  0.002  0.838  1.0
  N  N14  1  0.590  0.144  0.659  1.0
  N  N15  1  0.639  0.684  0.989  1.0
  N  N16  1  0.361  0.316  0.011  1.0
  N  N17  1  0.410  0.856  0.341  1.0
  N  N18  1  0.684  0.639  0.489  1.0
  N  N19  1  0.316  0.361  0.511  1.0
[/CIF]
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