The material structure described by CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Li(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-8°. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form distorted MgO5 square pyramids that share corners with four equivalent Mg(2)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 10-13°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), and four equivalent Mg(3) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)LiMg5 octahedra, corners with four equivalent O(1)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Mg(2) and four equivalent Mg(4) atoms to form distorted OMg5 square pyramids that share corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with four equivalent O(3)Mg5 square pyramids, edges with four equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OCs2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with two equivalent O(3)Mg5 square pyramids, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(4)Cs2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(1), and two equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Cs2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with two equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the CIF card [CIF]
data_CsLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.522
_cell_length_b   4.550
_cell_length_c   4.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.397
_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  0.085  0.500  0.500  1.0
  Li  Li1  1  0.981  0.000  0.000  1.0
  Mg  Mg2  1  0.495  0.000  0.000  1.0
  Mg  Mg3  1  0.517  0.500  0.500  1.0
  Mg  Mg4  1  0.243  0.000  0.500  1.0
  Mg  Mg5  1  0.762  0.000  0.500  1.0
  Mg  Mg6  1  0.243  0.500  0.000  1.0
  Mg  Mg7  1  0.762  0.500  0.000  1.0
  O  O8  1  0.252  0.000  0.000  1.0
  O  O9  1  0.731  0.000  0.000  1.0
  O  O10  1  0.739  0.500  0.500  1.0
  O  O11  1  0.993  0.000  0.500  1.0
  O  O12  1  0.477  0.000  0.500  1.0
  O  O13  1  0.993  0.500  0.000  1.0
  O  O14  1  0.477  0.500  0.000  1.0
[/CIF]
.
The material structure described by CsLiMg6O7 crystallizes in the tetragonal P4mm space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Li(1) is bonded to one O(1), one O(2), and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-8°. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form distorted MgO5 square pyramids that share corners with four equivalent Mg(2)O5 square pyramids, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. In the third Mg site, Mg(3) is bonded in a distorted square co-planar geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the fourth Mg site, Mg(4) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with four equivalent Mg(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with two equivalent Mg(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 10-13°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mg(1), and four equivalent Mg(3) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)LiMg5 octahedra, corners with four equivalent O(1)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(1)LiMg5 octahedra, corners with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(4)Cs2Li2Mg2 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with four equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Mg(2) and four equivalent Mg(4) atoms to form distorted OMg5 square pyramids that share corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with four equivalent O(3)Mg5 square pyramids, edges with four equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 85°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OCs2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Cs2Li2Mg2 octahedra, corners with two equivalent O(3)Mg5 square pyramids, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(4)Cs2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(1), and two equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(4)Cs2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with four equivalent O(5)Mg6 octahedra, and edges with two equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the CIF card [CIF]
data_CsLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.522
_cell_length_b   4.550
_cell_length_c   4.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.397
_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  0.085  0.500  0.500  1.0
  Li  Li1  1  0.981  0.000  0.000  1.0
  Mg  Mg2  1  0.495  0.000  0.000  1.0
  Mg  Mg3  1  0.517  0.500  0.500  1.0
  Mg  Mg4  1  0.243  0.000  0.500  1.0
  Mg  Mg5  1  0.762  0.000  0.500  1.0
  Mg  Mg6  1  0.243  0.500  0.000  1.0
  Mg  Mg7  1  0.762  0.500  0.000  1.0
  O  O8  1  0.252  0.000  0.000  1.0
  O  O9  1  0.731  0.000  0.000  1.0
  O  O10  1  0.739  0.500  0.500  1.0
  O  O11  1  0.993  0.000  0.500  1.0
  O  O12  1  0.477  0.000  0.500  1.0
  O  O13  1  0.993  0.500  0.000  1.0
  O  O14  1  0.477  0.500  0.000  1.0
[/CIF]
.