The structure described by CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent Mg(3), one O(1), and four equivalent O(5) atoms. Li(1) is bonded to one O(1) and four equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to two equivalent Cs(1), one O(4), one O(5), and two equivalent O(2) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Li(1), and four equivalent Mg(4) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg6 octahedra, edges with four equivalent O(5)Cs2Mg4 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(5)Cs2Mg4 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(5)Cs2Mg4 octahedra, corners with four equivalent O(4)Li2Mg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fifth O site, O(5) is bonded to two equivalent Cs(1), one Mg(3), one Mg(4), and two equivalent Mg(2) atoms to form OCs2Mg4 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Cs2Mg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. is represented by the CIF file [CIF]
data_CsLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.223
_cell_length_b   4.639
_cell_length_c   4.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.983
_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  0.415  0.000  0.000  1.0
  Li  Li1  1  0.975  0.000  0.000  1.0
  Mg  Mg2  1  0.004  0.500  0.500  1.0
  Mg  Mg3  1  0.519  0.500  0.500  1.0
  Mg  Mg4  1  0.247  0.000  0.500  1.0
  Mg  Mg5  1  0.759  0.000  0.500  1.0
  Mg  Mg6  1  0.247  0.500  0.000  1.0
  Mg  Mg7  1  0.759  0.500  0.000  1.0
  O  O8  1  0.755  0.000  0.000  1.0
  O  O9  1  0.261  0.500  0.500  1.0
  O  O10  1  0.761  0.500  0.500  1.0
  O  O11  1  0.016  0.000  0.500  1.0
  O  O12  1  0.508  0.000  0.500  1.0
  O  O13  1  0.016  0.500  0.000  1.0
  O  O14  1  0.508  0.500  0.000  1.0
[/CIF]
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The structure described by CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent Mg(3), one O(1), and four equivalent O(5) atoms. Li(1) is bonded to one O(1) and four equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-5°. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to two equivalent Cs(1), one O(4), one O(5), and two equivalent O(2) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Li(1), and four equivalent Mg(4) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg6 octahedra, corners with four equivalent O(2)Mg6 octahedra, edges with four equivalent O(5)Cs2Mg4 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(4) atoms to form OMg6 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(3)Mg6 octahedra, edges with four equivalent O(5)Cs2Mg4 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(1) atoms to form OLi2Mg4 octahedra that share corners with two equivalent O(5)Cs2Mg4 octahedra, corners with four equivalent O(4)Li2Mg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(4)Li2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fifth O site, O(5) is bonded to two equivalent Cs(1), one Mg(3), one Mg(4), and two equivalent Mg(2) atoms to form OCs2Mg4 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Cs2Mg4 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Cs2Mg4 octahedra. The corner-sharing octahedral tilt angles range from 0-37°. is represented by the CIF file [CIF]
data_CsLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.223
_cell_length_b   4.639
_cell_length_c   4.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.983
_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  0.415  0.000  0.000  1.0
  Li  Li1  1  0.975  0.000  0.000  1.0
  Mg  Mg2  1  0.004  0.500  0.500  1.0
  Mg  Mg3  1  0.519  0.500  0.500  1.0
  Mg  Mg4  1  0.247  0.000  0.500  1.0
  Mg  Mg5  1  0.759  0.000  0.500  1.0
  Mg  Mg6  1  0.247  0.500  0.000  1.0
  Mg  Mg7  1  0.759  0.500  0.000  1.0
  O  O8  1  0.755  0.000  0.000  1.0
  O  O9  1  0.261  0.500  0.500  1.0
  O  O10  1  0.761  0.500  0.500  1.0
  O  O11  1  0.016  0.000  0.500  1.0
  O  O12  1  0.508  0.000  0.500  1.0
  O  O13  1  0.016  0.500  0.000  1.0
  O  O14  1  0.508  0.500  0.000  1.0
[/CIF]
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