The material structure described by KMnBr3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one Br(3), three equivalent Br(2), and four equivalent Br(1) atoms. Mn(1) is bonded to one Br(1), two equivalent Br(2), and three equivalent Br(3) atoms to form edge-sharing MnBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Mn(1) atom. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Mn(1) atoms. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_KMnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.063
_cell_length_b   9.332
_cell_length_c   15.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   576.446
_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
  K  K0  1  0.750  0.067  0.677  1.0
  K  K1  1  0.250  0.933  0.323  1.0
  K  K2  1  0.750  0.567  0.823  1.0
  K  K3  1  0.250  0.433  0.177  1.0
  Mn  Mn4  1  0.250  0.665  0.553  1.0
  Mn  Mn5  1  0.750  0.335  0.447  1.0
  Mn  Mn6  1  0.250  0.165  0.947  1.0
  Mn  Mn7  1  0.750  0.835  0.053  1.0
  Br  Br8  1  0.250  0.784  0.706  1.0
  Br  Br9  1  0.750  0.216  0.294  1.0
  Br  Br10  1  0.250  0.284  0.794  1.0
  Br  Br11  1  0.750  0.716  0.206  1.0
  Br  Br12  1  0.750  0.829  0.491  1.0
  Br  Br13  1  0.250  0.171  0.509  1.0
  Br  Br14  1  0.750  0.329  0.009  1.0
  Br  Br15  1  0.250  0.671  0.991  1.0
  Br  Br16  1  0.250  0.520  0.398  1.0
  Br  Br17  1  0.750  0.480  0.602  1.0
  Br  Br18  1  0.250  0.020  0.102  1.0
  Br  Br19  1  0.750  0.980  0.898  1.0
[/CIF]
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The material structure described by KMnBr3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to one Br(3), three equivalent Br(2), and four equivalent Br(1) atoms. Mn(1) is bonded to one Br(1), two equivalent Br(2), and three equivalent Br(3) atoms to form edge-sharing MnBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to four equivalent K(1) and one Mn(1) atom. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Mn(1) atoms. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to one K(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_KMnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.063
_cell_length_b   9.332
_cell_length_c   15.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   576.446
_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
  K  K0  1  0.750  0.067  0.677  1.0
  K  K1  1  0.250  0.933  0.323  1.0
  K  K2  1  0.750  0.567  0.823  1.0
  K  K3  1  0.250  0.433  0.177  1.0
  Mn  Mn4  1  0.250  0.665  0.553  1.0
  Mn  Mn5  1  0.750  0.335  0.447  1.0
  Mn  Mn6  1  0.250  0.165  0.947  1.0
  Mn  Mn7  1  0.750  0.835  0.053  1.0
  Br  Br8  1  0.250  0.784  0.706  1.0
  Br  Br9  1  0.750  0.216  0.294  1.0
  Br  Br10  1  0.250  0.284  0.794  1.0
  Br  Br11  1  0.750  0.716  0.206  1.0
  Br  Br12  1  0.750  0.829  0.491  1.0
  Br  Br13  1  0.250  0.171  0.509  1.0
  Br  Br14  1  0.750  0.329  0.009  1.0
  Br  Br15  1  0.250  0.671  0.991  1.0
  Br  Br16  1  0.250  0.520  0.398  1.0
  Br  Br17  1  0.750  0.480  0.602  1.0
  Br  Br18  1  0.250  0.020  0.102  1.0
  Br  Br19  1  0.750  0.980  0.898  1.0
[/CIF]
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