The crystal structure described by Cs2KMn3F12 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. K(1) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(6) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. In the third Mn site, Mn(3) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. There are six inequivalent F sites. In the first F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Mn(3) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one K(1), one Mn(1), and one Mn(2) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Mn(2) atom. In the fourth F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Mn(1) atom. In the fifth F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Mn(1), and one Mn(3) atom. In the sixth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one K(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2KMn3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.751
_cell_length_b   7.751
_cell_length_c   12.964
_cell_angle_alpha   73.743
_cell_angle_beta   73.743
_cell_angle_gamma   59.972
_symmetry_Int_Tables_number   1
_cell_volume   638.221
_cell_formula_units_Z   2
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  0.905  0.475  0.677  1.0
  Cs  Cs1  1  0.095  0.525  0.323  1.0
  Cs  Cs2  1  0.525  0.095  0.823  1.0
  Cs  Cs3  1  0.475  0.905  0.177  1.0
  K  K4  1  0.228  0.772  0.750  1.0
  K  K5  1  0.772  0.228  0.250  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.500  0.000  1.0
  Mn  Mn8  1  0.000  0.000  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Mn  Mn10  1  0.500  0.500  0.500  1.0
  Mn  Mn11  1  0.500  0.500  0.000  1.0
  F  F12  1  0.895  0.962  0.648  1.0
  F  F13  1  0.513  0.893  0.648  1.0
  F  F14  1  0.262  0.412  0.030  1.0
  F  F15  1  0.682  0.216  0.029  1.0
  F  F16  1  0.893  0.513  0.148  1.0
  F  F17  1  0.107  0.487  0.852  1.0
  F  F18  1  0.487  0.107  0.352  1.0
  F  F19  1  0.784  0.318  0.471  1.0
  F  F20  1  0.105  0.038  0.352  1.0
  F  F21  1  0.588  0.738  0.470  1.0
  F  F22  1  0.454  0.511  0.147  1.0
  F  F23  1  0.412  0.262  0.530  1.0
  F  F24  1  0.511  0.454  0.647  1.0
  F  F25  1  0.821  0.929  0.464  1.0
  F  F26  1  0.179  0.071  0.536  1.0
  F  F27  1  0.546  0.489  0.853  1.0
  F  F28  1  0.929  0.821  0.964  1.0
  F  F29  1  0.489  0.546  0.353  1.0
  F  F30  1  0.738  0.588  0.970  1.0
  F  F31  1  0.962  0.895  0.148  1.0
  F  F32  1  0.071  0.179  0.036  1.0
  F  F33  1  0.318  0.784  0.971  1.0
  F  F34  1  0.038  0.105  0.852  1.0
  F  F35  1  0.216  0.682  0.529  1.0
[/CIF]
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The crystal structure described by Cs2KMn3F12 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. K(1) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(6) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. In the third Mn site, Mn(3) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. There are six inequivalent F sites. In the first F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Mn(3) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one K(1), one Mn(1), and one Mn(2) atom. In the third F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Mn(2) atom. In the fourth F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one K(1), and one Mn(1) atom. In the fifth F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Mn(1), and one Mn(3) atom. In the sixth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one K(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2KMn3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.751
_cell_length_b   7.751
_cell_length_c   12.964
_cell_angle_alpha   73.743
_cell_angle_beta   73.743
_cell_angle_gamma   59.972
_symmetry_Int_Tables_number   1
_cell_volume   638.221
_cell_formula_units_Z   2
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  0.905  0.475  0.677  1.0
  Cs  Cs1  1  0.095  0.525  0.323  1.0
  Cs  Cs2  1  0.525  0.095  0.823  1.0
  Cs  Cs3  1  0.475  0.905  0.177  1.0
  K  K4  1  0.228  0.772  0.750  1.0
  K  K5  1  0.772  0.228  0.250  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.500  0.000  1.0
  Mn  Mn8  1  0.000  0.000  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Mn  Mn10  1  0.500  0.500  0.500  1.0
  Mn  Mn11  1  0.500  0.500  0.000  1.0
  F  F12  1  0.895  0.962  0.648  1.0
  F  F13  1  0.513  0.893  0.648  1.0
  F  F14  1  0.262  0.412  0.030  1.0
  F  F15  1  0.682  0.216  0.029  1.0
  F  F16  1  0.893  0.513  0.148  1.0
  F  F17  1  0.107  0.487  0.852  1.0
  F  F18  1  0.487  0.107  0.352  1.0
  F  F19  1  0.784  0.318  0.471  1.0
  F  F20  1  0.105  0.038  0.352  1.0
  F  F21  1  0.588  0.738  0.470  1.0
  F  F22  1  0.454  0.511  0.147  1.0
  F  F23  1  0.412  0.262  0.530  1.0
  F  F24  1  0.511  0.454  0.647  1.0
  F  F25  1  0.821  0.929  0.464  1.0
  F  F26  1  0.179  0.071  0.536  1.0
  F  F27  1  0.546  0.489  0.853  1.0
  F  F28  1  0.929  0.821  0.964  1.0
  F  F29  1  0.489  0.546  0.353  1.0
  F  F30  1  0.738  0.588  0.970  1.0
  F  F31  1  0.962  0.895  0.148  1.0
  F  F32  1  0.071  0.179  0.036  1.0
  F  F33  1  0.318  0.784  0.971  1.0
  F  F34  1  0.038  0.105  0.852  1.0
  F  F35  1  0.216  0.682  0.529  1.0
[/CIF]
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