The material described by K2Mn(NbCl3)6 crystallizes in the trigonal R-3 space group. K(1) is bonded to three equivalent Cl(1), three equivalent Cl(2), and six equivalent Cl(3) atoms to form KCl12 cuboctahedra that share corners with three equivalent Mn(1)Cl6 octahedra, corners with six equivalent Nb(1)Cl5 square pyramids, edges with three equivalent K(1)Cl12 cuboctahedra, edges with three equivalent Nb(1)Cl5 square pyramids, and faces with three equivalent Nb(1)Cl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. Nb(1) is bonded to one Cl(2), two equivalent Cl(1), and two equivalent Cl(3) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent K(1)Cl12 cuboctahedra,  a cornercorner with one Mn(1)Cl6 octahedra, corners with four equivalent Nb(1)Cl5 square pyramids,  an edgeedge with one K(1)Cl12 cuboctahedra, and  a faceface with one K(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Mn(1) is bonded to six equivalent Cl(2) atoms to form MnCl6 octahedra that share corners with six equivalent K(1)Cl12 cuboctahedra and corners with six equivalent Nb(1)Cl5 square pyramids. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Mn(1) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Mn(NbCl3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.098
_cell_length_b   10.098
_cell_length_c   10.098
_cell_angle_alpha   55.016
_cell_angle_beta   55.016
_cell_angle_gamma   55.016
_symmetry_Int_Tables_number   1
_cell_volume   643.700
_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
  K  K0  1  0.278  0.278  0.278  1.0
  K  K1  1  0.722  0.722  0.722  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.589  0.347  0.704  1.0
  Nb  Nb4  1  0.347  0.704  0.589  1.0
  Nb  Nb5  1  0.704  0.589  0.347  1.0
  Nb  Nb6  1  0.296  0.411  0.653  1.0
  Nb  Nb7  1  0.653  0.296  0.411  1.0
  Nb  Nb8  1  0.411  0.653  0.296  1.0
  Cl  Cl9  1  0.780  0.079  0.638  1.0
  Cl  Cl10  1  0.156  0.969  0.700  1.0
  Cl  Cl11  1  0.921  0.362  0.220  1.0
  Cl  Cl12  1  0.561  0.845  0.425  1.0
  Cl  Cl13  1  0.845  0.425  0.561  1.0
  Cl  Cl14  1  0.969  0.700  0.156  1.0
  Cl  Cl15  1  0.638  0.780  0.079  1.0
  Cl  Cl16  1  0.844  0.031  0.300  1.0
  Cl  Cl17  1  0.220  0.921  0.362  1.0
  Cl  Cl18  1  0.362  0.220  0.921  1.0
  Cl  Cl19  1  0.031  0.300  0.844  1.0
  Cl  Cl20  1  0.079  0.638  0.780  1.0
  Cl  Cl21  1  0.155  0.575  0.439  1.0
  Cl  Cl22  1  0.700  0.156  0.969  1.0
  Cl  Cl23  1  0.300  0.844  0.031  1.0
  Cl  Cl24  1  0.425  0.561  0.845  1.0
  Cl  Cl25  1  0.575  0.439  0.155  1.0
  Cl  Cl26  1  0.439  0.155  0.575  1.0
[/CIF]
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The material described by K2Mn(NbCl3)6 crystallizes in the trigonal R-3 space group. K(1) is bonded to three equivalent Cl(1), three equivalent Cl(2), and six equivalent Cl(3) atoms to form KCl12 cuboctahedra that share corners with three equivalent Mn(1)Cl6 octahedra, corners with six equivalent Nb(1)Cl5 square pyramids, edges with three equivalent K(1)Cl12 cuboctahedra, edges with three equivalent Nb(1)Cl5 square pyramids, and faces with three equivalent Nb(1)Cl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. Nb(1) is bonded to one Cl(2), two equivalent Cl(1), and two equivalent Cl(3) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent K(1)Cl12 cuboctahedra,  a cornercorner with one Mn(1)Cl6 octahedra, corners with four equivalent Nb(1)Cl5 square pyramids,  an edgeedge with one K(1)Cl12 cuboctahedra, and  a faceface with one K(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. Mn(1) is bonded to six equivalent Cl(2) atoms to form MnCl6 octahedra that share corners with six equivalent K(1)Cl12 cuboctahedra and corners with six equivalent Nb(1)Cl5 square pyramids. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one Mn(1) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Mn(NbCl3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.098
_cell_length_b   10.098
_cell_length_c   10.098
_cell_angle_alpha   55.016
_cell_angle_beta   55.016
_cell_angle_gamma   55.016
_symmetry_Int_Tables_number   1
_cell_volume   643.700
_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
  K  K0  1  0.278  0.278  0.278  1.0
  K  K1  1  0.722  0.722  0.722  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.589  0.347  0.704  1.0
  Nb  Nb4  1  0.347  0.704  0.589  1.0
  Nb  Nb5  1  0.704  0.589  0.347  1.0
  Nb  Nb6  1  0.296  0.411  0.653  1.0
  Nb  Nb7  1  0.653  0.296  0.411  1.0
  Nb  Nb8  1  0.411  0.653  0.296  1.0
  Cl  Cl9  1  0.780  0.079  0.638  1.0
  Cl  Cl10  1  0.156  0.969  0.700  1.0
  Cl  Cl11  1  0.921  0.362  0.220  1.0
  Cl  Cl12  1  0.561  0.845  0.425  1.0
  Cl  Cl13  1  0.845  0.425  0.561  1.0
  Cl  Cl14  1  0.969  0.700  0.156  1.0
  Cl  Cl15  1  0.638  0.780  0.079  1.0
  Cl  Cl16  1  0.844  0.031  0.300  1.0
  Cl  Cl17  1  0.220  0.921  0.362  1.0
  Cl  Cl18  1  0.362  0.220  0.921  1.0
  Cl  Cl19  1  0.031  0.300  0.844  1.0
  Cl  Cl20  1  0.079  0.638  0.780  1.0
  Cl  Cl21  1  0.155  0.575  0.439  1.0
  Cl  Cl22  1  0.700  0.156  0.969  1.0
  Cl  Cl23  1  0.300  0.844  0.031  1.0
  Cl  Cl24  1  0.425  0.561  0.845  1.0
  Cl  Cl25  1  0.575  0.439  0.155  1.0
  Cl  Cl26  1  0.439  0.155  0.575  1.0
[/CIF]
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