The crystal structure described by Zr2CrN3 crystallizes in the orthorhombic Immm space group. Zr(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 Zr(1) and two equivalent Cr(1) atoms to form NZr4Cr2 octahedra that share corners with two equivalent N(1)Zr4Cr2 octahedra, corners with twelve equivalent N(2)Zr5Cr octahedra, edges with two equivalent N(1)Zr4Cr2 octahedra, and faces with four equivalent N(2)Zr5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second N site, N(2) is bonded to five equivalent Zr(1) and one Cr(1) atom to form NZr5Cr octahedra that share corners with five equivalent N(2)Zr5Cr octahedra, corners with six equivalent N(1)Zr4Cr2 octahedra, edges with eight equivalent N(2)Zr5Cr octahedra, and faces with two equivalent N(1)Zr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.416
_cell_length_b   3.109
_cell_length_c   11.906
_cell_angle_alpha   90.000
_cell_angle_beta   21.903
_cell_angle_gamma   75.978
_symmetry_Int_Tables_number   1
_cell_volume   67.365
_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
  Zr  Zr0  1  0.000  0.000  0.648  1.0
  Zr  Zr1  1  0.000  0.000  0.352  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 crystal structure described by Zr2CrN3 crystallizes in the orthorhombic Immm space group. Zr(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 Zr(1) and two equivalent Cr(1) atoms to form NZr4Cr2 octahedra that share corners with two equivalent N(1)Zr4Cr2 octahedra, corners with twelve equivalent N(2)Zr5Cr octahedra, edges with two equivalent N(1)Zr4Cr2 octahedra, and faces with four equivalent N(2)Zr5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second N site, N(2) is bonded to five equivalent Zr(1) and one Cr(1) atom to form NZr5Cr octahedra that share corners with five equivalent N(2)Zr5Cr octahedra, corners with six equivalent N(1)Zr4Cr2 octahedra, edges with eight equivalent N(2)Zr5Cr octahedra, and faces with two equivalent N(1)Zr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.416
_cell_length_b   3.109
_cell_length_c   11.906
_cell_angle_alpha   90.000
_cell_angle_beta   21.903
_cell_angle_gamma   75.978
_symmetry_Int_Tables_number   1
_cell_volume   67.365
_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
  Zr  Zr0  1  0.000  0.000  0.648  1.0
  Zr  Zr1  1  0.000  0.000  0.352  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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