The material described by KLiMg6O7 crystallizes in the tetragonal P4mm space group. K(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(4) atoms. Li(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form distorted LiO6 square pyramids that share corners with four equivalent Li(1)O6 square pyramids, edges with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O5 trigonal bipyramids. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share corners with four equivalent Mg(2)O5 square pyramids, edges with four equivalent Li(1)O6 square pyramids, and edges with four equivalent Mg(4)O5 trigonal bipyramids. In the third Mg site, Mg(3) is bonded in a 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(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO5 trigonal bipyramids that share corners with four equivalent Mg(4)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 square pyramids, edges with two equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and four equivalent Mg(3) atoms to form OLiMg4 square pyramids that share corners with four equivalent O(1)LiMg4 square pyramids, corners with four equivalent O(4)K2Mg3 trigonal bipyramids, and edges with four equivalent O(5)Li2Mg4 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one Li(1), and four equivalent Mg(4) atoms. In the third O site, O(3) is bonded to one Mg(2) and four equivalent Mg(4) atoms to form OMg5 square pyramids that share corners with four equivalent O(3)Mg5 square pyramids and edges with four equivalent O(5)Li2Mg4 octahedra. In the fourth O site, O(4) is bonded to two equivalent K(1), one Mg(3), and two equivalent Mg(1) atoms to form distorted OK2Mg3 trigonal bipyramids that share  a cornercorner with one O(5)Li2Mg4 octahedra, corners with two equivalent O(1)LiMg4 square pyramids, corners with four equivalent O(4)K2Mg3 trigonal bipyramids, and edges with four equivalent O(4)K2Mg3 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(2) atoms to form OLi2Mg4 octahedra that share corners with four equivalent O(5)Li2Mg4 octahedra,  a cornercorner with one O(4)K2Mg3 trigonal bipyramid, edges with four equivalent O(5)Li2Mg4 octahedra, edges with two equivalent O(1)LiMg4 square pyramids, and edges with two equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 3-12°. is represented by the CIF card [CIF]
data_KLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.157
_cell_length_b   4.157
_cell_length_c   11.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.804
_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  0.000  0.000  0.960  1.0
  Li  Li1  1  0.000  0.000  0.471  1.0
  Mg  Mg2  1  0.500  0.500  0.085  1.0
  Mg  Mg3  1  0.500  0.500  0.495  1.0
  Mg  Mg4  1  0.000  0.500  0.284  1.0
  Mg  Mg5  1  0.000  0.500  0.670  1.0
  Mg  Mg6  1  0.500  0.000  0.284  1.0
  Mg  Mg7  1  0.500  0.000  0.670  1.0
  O  O8  1  0.000  0.000  0.295  1.0
  O  O9  1  0.000  0.000  0.705  1.0
  O  O10  1  0.500  0.500  0.679  1.0
  O  O11  1  0.000  0.500  0.101  1.0
  O  O12  1  0.000  0.500  0.475  1.0
  O  O13  1  0.500  0.000  0.101  1.0
  O  O14  1  0.500  0.000  0.475  1.0
[/CIF]
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The material described by KLiMg6O7 crystallizes in the tetragonal P4mm space group. K(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(4) atoms. Li(1) is bonded to one O(1), one O(2), and four equivalent O(5) atoms to form distorted LiO6 square pyramids that share corners with four equivalent Li(1)O6 square pyramids, edges with four equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O5 trigonal bipyramids. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square co-planar geometry to four equivalent O(4) atoms. In the second Mg site, Mg(2) is bonded to one O(3) and four equivalent O(5) atoms to form MgO5 square pyramids that share corners with four equivalent Mg(2)O5 square pyramids, edges with four equivalent Li(1)O6 square pyramids, and edges with four equivalent Mg(4)O5 trigonal bipyramids. In the third Mg site, Mg(3) is bonded in a 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(5), two equivalent O(2), and two equivalent O(3) atoms to form MgO5 trigonal bipyramids that share corners with four equivalent Mg(4)O5 trigonal bipyramids, edges with two equivalent Li(1)O6 square pyramids, edges with two equivalent Mg(2)O5 square pyramids, and edges with four equivalent Mg(4)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and four equivalent Mg(3) atoms to form OLiMg4 square pyramids that share corners with four equivalent O(1)LiMg4 square pyramids, corners with four equivalent O(4)K2Mg3 trigonal bipyramids, and edges with four equivalent O(5)Li2Mg4 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1), one Li(1), and four equivalent Mg(4) atoms. In the third O site, O(3) is bonded to one Mg(2) and four equivalent Mg(4) atoms to form OMg5 square pyramids that share corners with four equivalent O(3)Mg5 square pyramids and edges with four equivalent O(5)Li2Mg4 octahedra. In the fourth O site, O(4) is bonded to two equivalent K(1), one Mg(3), and two equivalent Mg(1) atoms to form distorted OK2Mg3 trigonal bipyramids that share  a cornercorner with one O(5)Li2Mg4 octahedra, corners with two equivalent O(1)LiMg4 square pyramids, corners with four equivalent O(4)K2Mg3 trigonal bipyramids, and edges with four equivalent O(4)K2Mg3 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent Mg(2) atoms to form OLi2Mg4 octahedra that share corners with four equivalent O(5)Li2Mg4 octahedra,  a cornercorner with one O(4)K2Mg3 trigonal bipyramid, edges with four equivalent O(5)Li2Mg4 octahedra, edges with two equivalent O(1)LiMg4 square pyramids, and edges with two equivalent O(3)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 3-12°. is represented by the CIF card [CIF]
data_KLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.157
_cell_length_b   4.157
_cell_length_c   11.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.804
_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  0.000  0.000  0.960  1.0
  Li  Li1  1  0.000  0.000  0.471  1.0
  Mg  Mg2  1  0.500  0.500  0.085  1.0
  Mg  Mg3  1  0.500  0.500  0.495  1.0
  Mg  Mg4  1  0.000  0.500  0.284  1.0
  Mg  Mg5  1  0.000  0.500  0.670  1.0
  Mg  Mg6  1  0.500  0.000  0.284  1.0
  Mg  Mg7  1  0.500  0.000  0.670  1.0
  O  O8  1  0.000  0.000  0.295  1.0
  O  O9  1  0.000  0.000  0.705  1.0
  O  O10  1  0.500  0.500  0.679  1.0
  O  O11  1  0.000  0.500  0.101  1.0
  O  O12  1  0.000  0.500  0.475  1.0
  O  O13  1  0.500  0.000  0.101  1.0
  O  O14  1  0.500  0.000  0.475  1.0
[/CIF]
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