The material described by KNa3Mg4F12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. 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 Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one F(5), one F(6), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one F(7), one F(8), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one F(7), one F(8), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(8) atom to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second Mg site, Mg(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles range from 18-28°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one K(1), one Na(1), one Na(3), one Mg(1), and one Mg(2) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one K(1), one Na(1), one Na(2), one Mg(1), and one Mg(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mg(2) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one K(1), one Na(2), one Na(3), one Mg(1), and one Mg(2) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to two equivalent K(1), one Na(1), and two equivalent Mg(2) atoms. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and two equivalent Mg(1) atoms. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), and two equivalent Mg(2) atoms. In the eighth F site, F(8) is bonded in a distorted tetrahedral geometry to one Na(2), one Na(3), and two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_KNa3Mg4F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.895
_cell_length_b   5.546
_cell_length_c   5.611
_cell_angle_alpha   89.792
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.700
_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  0.500  0.496  0.520  1.0
  Na  Na1  1  0.500  0.007  0.035  1.0
  Na  Na2  1  0.000  0.501  0.463  1.0
  Na  Na3  1  0.000  0.001  0.972  1.0
  Mg  Mg4  1  0.245  0.000  0.502  1.0
  Mg  Mg5  1  0.754  0.499  0.998  1.0
  Mg  Mg6  1  0.755  0.000  0.502  1.0
  Mg  Mg7  1  0.246  0.499  0.998  1.0
  F  F8  1  0.288  0.203  0.796  1.0
  F  F9  1  0.731  0.281  0.280  1.0
  F  F10  1  0.792  0.787  0.213  1.0
  F  F11  1  0.210  0.707  0.709  1.0
  F  F12  1  0.208  0.787  0.213  1.0
  F  F13  1  0.790  0.707  0.709  1.0
  F  F14  1  0.712  0.203  0.796  1.0
  F  F15  1  0.269  0.281  0.280  1.0
  F  F16  1  0.500  0.576  0.000  1.0
  F  F17  1  0.500  0.959  0.471  1.0
  F  F18  1  0.000  0.426  0.012  1.0
  F  F19  1  0.000  0.078  0.533  1.0
[/CIF]
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The material described by KNa3Mg4F12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. 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 Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one F(5), one F(6), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one F(7), one F(8), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one F(7), one F(8), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(8) atom to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. In the second Mg site, Mg(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles range from 18-28°. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one K(1), one Na(1), one Na(3), one Mg(1), and one Mg(2) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one K(1), one Na(1), one Na(2), one Mg(1), and one Mg(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mg(2) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one K(1), one Na(2), one Na(3), one Mg(1), and one Mg(2) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to two equivalent K(1), one Na(1), and two equivalent Mg(2) atoms. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one Na(1), and two equivalent Mg(1) atoms. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), and two equivalent Mg(2) atoms. In the eighth F site, F(8) is bonded in a distorted tetrahedral geometry to one Na(2), one Na(3), and two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_KNa3Mg4F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.895
_cell_length_b   5.546
_cell_length_c   5.611
_cell_angle_alpha   89.792
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.700
_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  0.500  0.496  0.520  1.0
  Na  Na1  1  0.500  0.007  0.035  1.0
  Na  Na2  1  0.000  0.501  0.463  1.0
  Na  Na3  1  0.000  0.001  0.972  1.0
  Mg  Mg4  1  0.245  0.000  0.502  1.0
  Mg  Mg5  1  0.754  0.499  0.998  1.0
  Mg  Mg6  1  0.755  0.000  0.502  1.0
  Mg  Mg7  1  0.246  0.499  0.998  1.0
  F  F8  1  0.288  0.203  0.796  1.0
  F  F9  1  0.731  0.281  0.280  1.0
  F  F10  1  0.792  0.787  0.213  1.0
  F  F11  1  0.210  0.707  0.709  1.0
  F  F12  1  0.208  0.787  0.213  1.0
  F  F13  1  0.790  0.707  0.709  1.0
  F  F14  1  0.712  0.203  0.796  1.0
  F  F15  1  0.269  0.281  0.280  1.0
  F  F16  1  0.500  0.576  0.000  1.0
  F  F17  1  0.500  0.959  0.471  1.0
  F  F18  1  0.000  0.426  0.012  1.0
  F  F19  1  0.000  0.078  0.533  1.0
[/CIF]
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