The crystal structure described by CrMn2N3 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(1)N4 tetrahedra and corners with ten equivalent Mn(1)N4 trigonal pyramids. Mn(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted MnN4 trigonal pyramids that share corners with five equivalent Cr(1)N4 tetrahedra and corners with seven equivalent Mn(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cr(1) and three equivalent Mn(1) atoms to form NMn3Cr trigonal pyramids that share corners with five equivalent N(2)Mn2Cr2 tetrahedra and corners with seven equivalent N(1)Mn3Cr trigonal pyramids. In the second N site, N(2) is bonded to two equivalent Cr(1) and two equivalent Mn(1) atoms to form NMn2Cr2 tetrahedra that share corners with two equivalent N(2)Mn2Cr2 tetrahedra and corners with ten equivalent N(1)Mn3Cr trigonal pyramids. is represented by the CIF file [CIF]
data_Mn2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   5.046
_cell_length_c   5.041
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.650
_symmetry_Int_Tables_number   1
_cell_volume   117.439
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.376  0.365  0.477  1.0
  Mn  Mn1  1  0.624  0.990  0.477  1.0
  Mn  Mn2  1  0.624  0.635  0.977  1.0
  Mn  Mn3  1  0.376  0.010  0.977  1.0
  Cr  Cr4  1  0.000  0.659  0.534  1.0
  Cr  Cr5  1  0.000  0.341  0.034  1.0
  N  N6  1  0.292  0.312  0.840  1.0
  N  N7  1  0.708  0.020  0.840  1.0
  N  N8  1  0.708  0.688  0.340  1.0
  N  N9  1  0.292  0.980  0.340  1.0
  N  N10  1  0.000  0.685  0.905  1.0
  N  N11  1  0.000  0.315  0.405  1.0
[/CIF]
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The crystal structure described by CrMn2N3 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(1)N4 tetrahedra and corners with ten equivalent Mn(1)N4 trigonal pyramids. Mn(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted MnN4 trigonal pyramids that share corners with five equivalent Cr(1)N4 tetrahedra and corners with seven equivalent Mn(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cr(1) and three equivalent Mn(1) atoms to form NMn3Cr trigonal pyramids that share corners with five equivalent N(2)Mn2Cr2 tetrahedra and corners with seven equivalent N(1)Mn3Cr trigonal pyramids. In the second N site, N(2) is bonded to two equivalent Cr(1) and two equivalent Mn(1) atoms to form NMn2Cr2 tetrahedra that share corners with two equivalent N(2)Mn2Cr2 tetrahedra and corners with ten equivalent N(1)Mn3Cr trigonal pyramids. is represented by the CIF file [CIF]
data_Mn2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.262
_cell_length_b   5.046
_cell_length_c   5.041
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.650
_symmetry_Int_Tables_number   1
_cell_volume   117.439
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.376  0.365  0.477  1.0
  Mn  Mn1  1  0.624  0.990  0.477  1.0
  Mn  Mn2  1  0.624  0.635  0.977  1.0
  Mn  Mn3  1  0.376  0.010  0.977  1.0
  Cr  Cr4  1  0.000  0.659  0.534  1.0
  Cr  Cr5  1  0.000  0.341  0.034  1.0
  N  N6  1  0.292  0.312  0.840  1.0
  N  N7  1  0.708  0.020  0.840  1.0
  N  N8  1  0.708  0.688  0.340  1.0
  N  N9  1  0.292  0.980  0.340  1.0
  N  N10  1  0.000  0.685  0.905  1.0
  N  N11  1  0.000  0.315  0.405  1.0
[/CIF]
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