The material described by NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. N(1) is bonded in a water-like geometry to two equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one N(1) atom. is represented by the CIF card [CIF]
data_MnNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.948
_cell_length_b   7.300
_cell_length_c   8.621
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.269
_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
  Mn  Mn0  1  0.500  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  N  N4  1  0.434  0.417  0.250  1.0
  N  N5  1  0.934  0.083  0.250  1.0
  N  N6  1  0.566  0.583  0.750  1.0
  N  N7  1  0.066  0.917  0.750  1.0
  Cl  Cl8  1  0.948  0.619  0.250  1.0
  Cl  Cl9  1  0.448  0.881  0.250  1.0
  Cl  Cl10  1  0.052  0.381  0.750  1.0
  Cl  Cl11  1  0.552  0.119  0.750  1.0
  Cl  Cl12  1  0.175  0.826  0.917  1.0
  Cl  Cl13  1  0.675  0.674  0.583  1.0
  Cl  Cl14  1  0.825  0.174  0.417  1.0
  Cl  Cl15  1  0.325  0.326  0.083  1.0
  Cl  Cl16  1  0.825  0.174  0.083  1.0
  Cl  Cl17  1  0.325  0.326  0.417  1.0
  Cl  Cl18  1  0.175  0.826  0.583  1.0
  Cl  Cl19  1  0.675  0.674  0.917  1.0
[/CIF]
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The material described by NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. N(1) is bonded in a water-like geometry to two equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one N(1) atom. is represented by the CIF card [CIF]
data_MnNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.948
_cell_length_b   7.300
_cell_length_c   8.621
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.269
_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
  Mn  Mn0  1  0.500  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  N  N4  1  0.434  0.417  0.250  1.0
  N  N5  1  0.934  0.083  0.250  1.0
  N  N6  1  0.566  0.583  0.750  1.0
  N  N7  1  0.066  0.917  0.750  1.0
  Cl  Cl8  1  0.948  0.619  0.250  1.0
  Cl  Cl9  1  0.448  0.881  0.250  1.0
  Cl  Cl10  1  0.052  0.381  0.750  1.0
  Cl  Cl11  1  0.552  0.119  0.750  1.0
  Cl  Cl12  1  0.175  0.826  0.917  1.0
  Cl  Cl13  1  0.675  0.674  0.583  1.0
  Cl  Cl14  1  0.825  0.174  0.417  1.0
  Cl  Cl15  1  0.325  0.326  0.083  1.0
  Cl  Cl16  1  0.825  0.174  0.083  1.0
  Cl  Cl17  1  0.325  0.326  0.417  1.0
  Cl  Cl18  1  0.175  0.826  0.583  1.0
  Cl  Cl19  1  0.675  0.674  0.917  1.0
[/CIF]
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