The structure described by KLiMg6O7 crystallizes in the tetragonal P4mm space group. K(1) is bonded to one O(1) and four equivalent O(4) atoms to form KO5 square pyramids that share  a cornercorner with one Mg(1)O5 square pyramid, corners with four equivalent K(1)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. Li(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent K(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1) and four equivalent O(5) atoms to form MgO5 square pyramids that share  a cornercorner with one K(1)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), 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(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-9°. 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(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 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(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent K(1)O5 square pyramids, and edges with two equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 14-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one Mg(1), and four equivalent Mg(4) atoms to form distorted OKMg5 octahedra that share corners with four equivalent O(1)KMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O site, O(2) is bonded to one Li(1), one Mg(2), and four equivalent Mg(3) atoms to form OLiMg5 octahedra that share corners with two equivalent O(3)LiMg5 octahedra, corners with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), one Mg(2), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)LiMg5 octahedra, corners with four equivalent O(3)LiMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(1)KMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OK2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)K2Li2Mg2 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(4)K2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. 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)K2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the CIF card [CIF]
data_KLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.498
_cell_length_b   4.510
_cell_length_c   4.510
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.875
_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  0.020  0.000  0.000  1.0
  Li  Li1  1  0.002  0.500  0.500  1.0
  Mg  Mg2  1  0.512  0.000  0.000  1.0
  Mg  Mg3  1  0.498  0.500  0.500  1.0
  Mg  Mg4  1  0.239  0.000  0.500  1.0
  Mg  Mg5  1  0.769  0.000  0.500  1.0
  Mg  Mg6  1  0.239  0.500  0.000  1.0
  Mg  Mg7  1  0.769  0.500  0.000  1.0
  O  O8  1  0.736  0.000  0.000  1.0
  O  O9  1  0.255  0.500  0.500  1.0
  O  O10  1  0.737  0.500  0.500  1.0
  O  O11  1  0.010  0.000  0.500  1.0
  O  O12  1  0.476  0.000  0.500  1.0
  O  O13  1  0.010  0.500  0.000  1.0
  O  O14  1  0.476  0.500  0.000  1.0
[/CIF]
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The structure described by KLiMg6O7 crystallizes in the tetragonal P4mm space group. K(1) is bonded to one O(1) and four equivalent O(4) atoms to form KO5 square pyramids that share  a cornercorner with one Mg(1)O5 square pyramid, corners with four equivalent K(1)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. Li(1) is bonded to one O(2), one O(3), and four equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent K(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1) and four equivalent O(5) atoms to form MgO5 square pyramids that share  a cornercorner with one K(1)O5 square pyramid, corners with four equivalent Mg(1)O5 square pyramids, edges with four equivalent Mg(2)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. In the second Mg site, Mg(2) is bonded to one O(2), one O(3), 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(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-9°. 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(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 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(2)O6 octahedra, edges with four equivalent Mg(4)O6 octahedra, edges with two equivalent K(1)O5 square pyramids, and edges with two equivalent Mg(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 14-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one Mg(1), and four equivalent Mg(4) atoms to form distorted OKMg5 octahedra that share corners with four equivalent O(1)KMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O site, O(2) is bonded to one Li(1), one Mg(2), and four equivalent Mg(3) atoms to form OLiMg5 octahedra that share corners with two equivalent O(3)LiMg5 octahedra, corners with four equivalent O(2)LiMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), one Mg(2), and four equivalent Mg(4) atoms to form OLiMg5 octahedra that share corners with two equivalent O(2)LiMg5 octahedra, corners with four equivalent O(3)LiMg5 octahedra, edges with four equivalent O(4)K2Li2Mg2 octahedra, edges with four equivalent O(1)KMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Li(1), one Mg(3), and one Mg(4) atom to form OK2Li2Mg2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)K2Li2Mg2 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(4)K2Li2Mg2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. 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)K2Li2Mg2 octahedra, corners with four equivalent O(5)Mg6 octahedra, edges with two equivalent O(1)KMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, edges with two equivalent O(3)LiMg5 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. is represented by the CIF card [CIF]
data_KLiMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.498
_cell_length_b   4.510
_cell_length_c   4.510
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.875
_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  0.020  0.000  0.000  1.0
  Li  Li1  1  0.002  0.500  0.500  1.0
  Mg  Mg2  1  0.512  0.000  0.000  1.0
  Mg  Mg3  1  0.498  0.500  0.500  1.0
  Mg  Mg4  1  0.239  0.000  0.500  1.0
  Mg  Mg5  1  0.769  0.000  0.500  1.0
  Mg  Mg6  1  0.239  0.500  0.000  1.0
  Mg  Mg7  1  0.769  0.500  0.000  1.0
  O  O8  1  0.736  0.000  0.000  1.0
  O  O9  1  0.255  0.500  0.500  1.0
  O  O10  1  0.737  0.500  0.500  1.0
  O  O11  1  0.010  0.000  0.500  1.0
  O  O12  1  0.476  0.000  0.500  1.0
  O  O13  1  0.010  0.500  0.000  1.0
  O  O14  1  0.476  0.500  0.000  1.0
[/CIF]
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