The material structure described by Nb2CrN3 crystallizes in the orthorhombic Immm space group. Nb(1) is bonded in a 7-coordinate geometry to two equivalent N(1) and five equivalent N(2) atoms. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Nb(1) and two equivalent Cr(1) atoms to form NNb4Cr2 octahedra that share corners with two equivalent N(1)Nb4Cr2 octahedra, corners with twelve equivalent N(2)Nb5Cr octahedra, edges with two equivalent N(1)Nb4Cr2 octahedra, and faces with four equivalent N(2)Nb5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second N site, N(2) is bonded to five equivalent Nb(1) and one Cr(1) atom to form distorted NNb5Cr octahedra that share corners with five equivalent N(2)Nb5Cr octahedra, corners with six equivalent N(1)Nb4Cr2 octahedra, edges with eight equivalent N(2)Nb5Cr octahedra, and faces with two equivalent N(1)Nb4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.252
_cell_length_b   2.888
_cell_length_c   11.587
_cell_angle_alpha   90.000
_cell_angle_beta   22.080
_cell_angle_gamma   76.645
_symmetry_Int_Tables_number   1
_cell_volume   62.056
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.000  0.000  0.650  1.0
  Nb  Nb1  1  0.000  0.000  0.350  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.000  0.000  0.830  1.0
  N  N5  1  0.000  0.000  0.170  1.0
[/CIF]
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The material structure described by Nb2CrN3 crystallizes in the orthorhombic Immm space group. Nb(1) is bonded in a 7-coordinate geometry to two equivalent N(1) and five equivalent N(2) atoms. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Nb(1) and two equivalent Cr(1) atoms to form NNb4Cr2 octahedra that share corners with two equivalent N(1)Nb4Cr2 octahedra, corners with twelve equivalent N(2)Nb5Cr octahedra, edges with two equivalent N(1)Nb4Cr2 octahedra, and faces with four equivalent N(2)Nb5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second N site, N(2) is bonded to five equivalent Nb(1) and one Cr(1) atom to form distorted NNb5Cr octahedra that share corners with five equivalent N(2)Nb5Cr octahedra, corners with six equivalent N(1)Nb4Cr2 octahedra, edges with eight equivalent N(2)Nb5Cr octahedra, and faces with two equivalent N(1)Nb4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.252
_cell_length_b   2.888
_cell_length_c   11.587
_cell_angle_alpha   90.000
_cell_angle_beta   22.080
_cell_angle_gamma   76.645
_symmetry_Int_Tables_number   1
_cell_volume   62.056
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.000  0.000  0.650  1.0
  Nb  Nb1  1  0.000  0.000  0.350  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.000  0.500  0.500  1.0
  N  N4  1  0.000  0.000  0.830  1.0
  N  N5  1  0.000  0.000  0.170  1.0
[/CIF]
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