The material structure described by CsMg6Nb crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form CsMg12 cuboctahedra that share corners with four equivalent Cs(1)Mg12 cuboctahedra, corners with eight equivalent Nb(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, and faces with four equivalent Nb(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Cs(1), eight equivalent Mg(2), and two equivalent Nb(1) atoms to form MgCs2Mg8Nb2 cuboctahedra that share corners with twelve equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, edges with four equivalent Cs(1)Mg12 cuboctahedra, edges with four equivalent Nb(1)Mg12 cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Nb(1) atoms. Nb(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form distorted NbMg12 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra, corners with eight equivalent Cs(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, faces with four equivalent Cs(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   7.183
_cell_length_c   4.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.147
_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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.707  0.293  0.000  1.0
  Mg  Mg4  1  0.293  0.707  0.000  1.0
  Mg  Mg5  1  0.707  0.707  0.000  1.0
  Mg  Mg6  1  0.293  0.293  0.000  1.0
  Nb  Nb7  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by CsMg6Nb crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form CsMg12 cuboctahedra that share corners with four equivalent Cs(1)Mg12 cuboctahedra, corners with eight equivalent Nb(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, and faces with four equivalent Nb(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Cs(1), eight equivalent Mg(2), and two equivalent Nb(1) atoms to form MgCs2Mg8Nb2 cuboctahedra that share corners with twelve equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, edges with four equivalent Cs(1)Mg12 cuboctahedra, edges with four equivalent Nb(1)Mg12 cuboctahedra, faces with two equivalent Cs(1)Mg12 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Nb(1) atoms. Nb(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form distorted NbMg12 cuboctahedra that share corners with four equivalent Nb(1)Mg12 cuboctahedra, corners with eight equivalent Cs(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra, faces with two equivalent Nb(1)Mg12 cuboctahedra, faces with four equivalent Cs(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Cs2Mg8Nb2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   7.183
_cell_length_c   4.150
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.147
_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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.707  0.293  0.000  1.0
  Mg  Mg4  1  0.293  0.707  0.000  1.0
  Mg  Mg5  1  0.707  0.707  0.000  1.0
  Mg  Mg6  1  0.293  0.293  0.000  1.0
  Nb  Nb7  1  0.500  0.500  0.500  1.0
[/CIF]
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