The material structure described by Cs2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a distorted q6 geometry to four equivalent Cl(2) and five equivalent Cl(1) atoms. Mn(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Mn(1) atoms to form distorted ClCs4Mn2 octahedra that share corners with two equivalent Cl(2)Cs4Mn2 octahedra, corners with twelve equivalent Cl(1)Cs5Mn octahedra, edges with two equivalent Cl(2)Cs4Mn2 octahedra, faces with four equivalent Cl(2)Cs4Mn2 octahedra, and faces with four equivalent Cl(1)Cs5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second Cl site, Cl(1) is bonded to five equivalent Cs(1) and one Mn(1) atom to form distorted ClCs5Mn octahedra that share corners with five equivalent Cl(1)Cs5Mn octahedra, corners with twelve equivalent Cl(2)Cs4Mn2 octahedra, edges with eight equivalent Cl(1)Cs5Mn octahedra, and faces with four equivalent Cl(2)Cs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF file [CIF]
data_Cs2MnCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   5.140
_cell_length_c   9.240
_cell_angle_alpha   106.149
_cell_angle_beta   106.149
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.458
_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
  Cs  Cs0  1  0.357  0.357  0.714  1.0
  Cs  Cs1  1  0.643  0.643  0.286  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.149  0.149  0.297  1.0
  Cl  Cl4  1  0.851  0.851  0.703  1.0
  Cl  Cl5  1  0.000  0.500  0.000  1.0
  Cl  Cl6  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Cs2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a distorted q6 geometry to four equivalent Cl(2) and five equivalent Cl(1) atoms. Mn(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to four equivalent Cs(1) and two equivalent Mn(1) atoms to form distorted ClCs4Mn2 octahedra that share corners with two equivalent Cl(2)Cs4Mn2 octahedra, corners with twelve equivalent Cl(1)Cs5Mn octahedra, edges with two equivalent Cl(2)Cs4Mn2 octahedra, faces with four equivalent Cl(2)Cs4Mn2 octahedra, and faces with four equivalent Cl(1)Cs5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second Cl site, Cl(1) is bonded to five equivalent Cs(1) and one Mn(1) atom to form distorted ClCs5Mn octahedra that share corners with five equivalent Cl(1)Cs5Mn octahedra, corners with twelve equivalent Cl(2)Cs4Mn2 octahedra, edges with eight equivalent Cl(1)Cs5Mn octahedra, and faces with four equivalent Cl(2)Cs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF file [CIF]
data_Cs2MnCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.140
_cell_length_b   5.140
_cell_length_c   9.240
_cell_angle_alpha   106.149
_cell_angle_beta   106.149
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   224.458
_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
  Cs  Cs0  1  0.357  0.357  0.714  1.0
  Cs  Cs1  1  0.643  0.643  0.286  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.149  0.149  0.297  1.0
  Cl  Cl4  1  0.851  0.851  0.703  1.0
  Cl  Cl5  1  0.000  0.500  0.000  1.0
  Cl  Cl6  1  0.500  0.000  0.000  1.0
[/CIF]
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