The material structure described by Ta2CrN3 crystallizes in the orthorhombic Immm space group. Ta(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 Ta(1) and two equivalent Cr(1) atoms to form NTa4Cr2 octahedra that share corners with two equivalent N(1)Ta4Cr2 octahedra, corners with twelve equivalent N(2)Ta5Cr octahedra, edges with two equivalent N(1)Ta4Cr2 octahedra, and faces with four equivalent N(2)Ta5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second N site, N(2) is bonded to five equivalent Ta(1) and one Cr(1) atom to form distorted NTa5Cr octahedra that share corners with five equivalent N(2)Ta5Cr octahedra, corners with six equivalent N(1)Ta4Cr2 octahedra, edges with eight equivalent N(2)Ta5Cr octahedra, and faces with two equivalent N(1)Ta4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_Ta2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.238
_cell_length_b   2.867
_cell_length_c   11.563
_cell_angle_alpha   90.000
_cell_angle_beta   22.061
_cell_angle_gamma   76.714
_symmetry_Int_Tables_number   1
_cell_volume   61.442
_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
  Ta  Ta0  1  0.000  0.000  0.648  1.0
  Ta  Ta1  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  0.829  1.0
  N  N5  1  0.000  0.000  0.171  1.0
[/CIF]
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The material structure described by Ta2CrN3 crystallizes in the orthorhombic Immm space group. Ta(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 Ta(1) and two equivalent Cr(1) atoms to form NTa4Cr2 octahedra that share corners with two equivalent N(1)Ta4Cr2 octahedra, corners with twelve equivalent N(2)Ta5Cr octahedra, edges with two equivalent N(1)Ta4Cr2 octahedra, and faces with four equivalent N(2)Ta5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second N site, N(2) is bonded to five equivalent Ta(1) and one Cr(1) atom to form distorted NTa5Cr octahedra that share corners with five equivalent N(2)Ta5Cr octahedra, corners with six equivalent N(1)Ta4Cr2 octahedra, edges with eight equivalent N(2)Ta5Cr octahedra, and faces with two equivalent N(1)Ta4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_Ta2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.238
_cell_length_b   2.867
_cell_length_c   11.563
_cell_angle_alpha   90.000
_cell_angle_beta   22.061
_cell_angle_gamma   76.714
_symmetry_Int_Tables_number   1
_cell_volume   61.442
_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
  Ta  Ta0  1  0.000  0.000  0.648  1.0
  Ta  Ta1  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  0.829  1.0
  N  N5  1  0.000  0.000  0.171  1.0
[/CIF]
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