The structure described by NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure consists of eight ammonia atoms inside a MnCl3 framework. In the MnCl3 framework, Mn(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles range from 8-21°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. In the third Cl site, Cl(3) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.643
_cell_length_b   6.643
_cell_length_c   9.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.343
_symmetry_Int_Tables_number   1
_cell_volume   419.032
_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  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  N  N4  1  0.986  0.014  0.250  1.0
  N  N5  1  0.014  0.986  0.750  1.0
  N  N6  1  0.486  0.514  0.250  1.0
  N  N7  1  0.514  0.486  0.750  1.0
  Cl  Cl8  1  0.520  0.017  0.250  1.0
  Cl  Cl9  1  0.017  0.520  0.750  1.0
  Cl  Cl10  1  0.480  0.983  0.750  1.0
  Cl  Cl11  1  0.983  0.480  0.250  1.0
  Cl  Cl12  1  0.704  0.704  0.500  1.0
  Cl  Cl13  1  0.704  0.704  0.000  1.0
  Cl  Cl14  1  0.296  0.296  0.500  1.0
  Cl  Cl15  1  0.296  0.296  0.000  1.0
  Cl  Cl16  1  0.792  0.208  0.518  1.0
  Cl  Cl17  1  0.208  0.792  0.482  1.0
  Cl  Cl18  1  0.792  0.208  0.982  1.0
  Cl  Cl19  1  0.208  0.792  0.018  1.0
[/CIF]
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The structure described by NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure consists of eight ammonia atoms inside a MnCl3 framework. In the MnCl3 framework, Mn(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles range from 8-21°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. In the third Cl site, Cl(3) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.643
_cell_length_b   6.643
_cell_length_c   9.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.343
_symmetry_Int_Tables_number   1
_cell_volume   419.032
_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  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  N  N4  1  0.986  0.014  0.250  1.0
  N  N5  1  0.014  0.986  0.750  1.0
  N  N6  1  0.486  0.514  0.250  1.0
  N  N7  1  0.514  0.486  0.750  1.0
  Cl  Cl8  1  0.520  0.017  0.250  1.0
  Cl  Cl9  1  0.017  0.520  0.750  1.0
  Cl  Cl10  1  0.480  0.983  0.750  1.0
  Cl  Cl11  1  0.983  0.480  0.250  1.0
  Cl  Cl12  1  0.704  0.704  0.500  1.0
  Cl  Cl13  1  0.704  0.704  0.000  1.0
  Cl  Cl14  1  0.296  0.296  0.500  1.0
  Cl  Cl15  1  0.296  0.296  0.000  1.0
  Cl  Cl16  1  0.792  0.208  0.518  1.0
  Cl  Cl17  1  0.208  0.792  0.482  1.0
  Cl  Cl18  1  0.792  0.208  0.982  1.0
  Cl  Cl19  1  0.208  0.792  0.018  1.0
[/CIF]
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