The compound described by LiMg6BO7 crystallizes in the tetragonal P4mm space group. 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 octahedra are not tilted. 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 0-1°. 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 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 1-27°. B(1) is bonded in a distorted single-bond geometry to one O(1) and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), four equivalent Mg(4), and one B(1) atom. 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(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Mg4B2 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)Mg4B2 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 octahedra are not tilted. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(2), and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Mg4B2 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMg6BO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.121
_cell_length_b   4.278
_cell_length_c   4.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.644
_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
  Li  Li0  1  0.003  0.000  0.000  1.0
  Mg  Mg1  1  0.004  0.500  0.500  1.0
  Mg  Mg2  1  0.504  0.500  0.500  1.0
  Mg  Mg3  1  0.259  0.000  0.500  1.0
  Mg  Mg4  1  0.751  0.000  0.500  1.0
  Mg  Mg5  1  0.259  0.500  0.000  1.0
  Mg  Mg6  1  0.751  0.500  0.000  1.0
  B  B7  1  0.511  0.000  0.000  1.0
  O  O8  1  0.688  0.000  0.000  1.0
  O  O9  1  0.255  0.500  0.500  1.0
  O  O10  1  0.753  0.500  0.500  1.0
  O  O11  1  0.004  0.000  0.500  1.0
  O  O12  1  0.502  0.000  0.500  1.0
  O  O13  1  0.004  0.500  0.000  1.0
  O  O14  1  0.502  0.500  0.000  1.0
[/CIF]
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The compound described by LiMg6BO7 crystallizes in the tetragonal P4mm space group. 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 octahedra are not tilted. 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 0-1°. 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 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 1-27°. B(1) is bonded in a distorted single-bond geometry to one O(1) and four equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), four equivalent Mg(4), and one B(1) atom. 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(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(4)Li2Mg4 octahedra, and edges with four equivalent O(5)Mg4B2 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)Mg4B2 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 octahedra are not tilted. In the fifth O site, O(5) is bonded to one Mg(3), one Mg(4), two equivalent Mg(2), and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(4)Li2Mg4 octahedra, corners with four equivalent O(5)Mg4B2 octahedra, edges with two equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg6 octahedra, and edges with four equivalent O(5)Mg4B2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMg6BO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.121
_cell_length_b   4.278
_cell_length_c   4.278
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.644
_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
  Li  Li0  1  0.003  0.000  0.000  1.0
  Mg  Mg1  1  0.004  0.500  0.500  1.0
  Mg  Mg2  1  0.504  0.500  0.500  1.0
  Mg  Mg3  1  0.259  0.000  0.500  1.0
  Mg  Mg4  1  0.751  0.000  0.500  1.0
  Mg  Mg5  1  0.259  0.500  0.000  1.0
  Mg  Mg6  1  0.751  0.500  0.000  1.0
  B  B7  1  0.511  0.000  0.000  1.0
  O  O8  1  0.688  0.000  0.000  1.0
  O  O9  1  0.255  0.500  0.500  1.0
  O  O10  1  0.753  0.500  0.500  1.0
  O  O11  1  0.004  0.000  0.500  1.0
  O  O12  1  0.502  0.000  0.500  1.0
  O  O13  1  0.004  0.500  0.000  1.0
  O  O14  1  0.502  0.500  0.000  1.0
[/CIF]
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