The crystal structure described by LiMg6BO7 crystallizes in the tetragonal P4mm space group. 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, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent B(1)O5 square pyramids. The corner-sharing octahedra are not tilted. 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, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mg site, Mg(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. 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 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 B(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 11-19°. B(1) is bonded to one O(3) and four equivalent O(4) atoms to form distorted BO5 square pyramids that share corners with four equivalent B(1)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. 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)Li2Mg2B2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. 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)Li2Mg2B2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Mg(4) and one B(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent B(1) atoms to form OLi2Mg2B2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Li2Mg2B2 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(4)Li2Mg2B2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. 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)Li2Mg2B2 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, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMg6BO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.472
_cell_length_b   4.182
_cell_length_c   4.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.192
_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  0.997  0.000  0.000  1.0
  Mg  Mg1  1  0.499  0.000  0.000  1.0
  Mg  Mg2  1  0.491  0.500  0.500  1.0
  Mg  Mg3  1  0.225  0.000  0.500  1.0
  Mg  Mg4  1  0.765  0.000  0.500  1.0
  Mg  Mg5  1  0.225  0.500  0.000  1.0
  Mg  Mg6  1  0.765  0.500  0.000  1.0
  B  B7  1  0.977  0.500  0.500  1.0
  O  O8  1  0.255  0.000  0.000  1.0
  O  O9  1  0.741  0.000  0.000  1.0
  O  O10  1  0.807  0.500  0.500  1.0
  O  O11  1  0.997  0.000  0.500  1.0
  O  O12  1  0.505  0.000  0.500  1.0
  O  O13  1  0.997  0.500  0.000  1.0
  O  O14  1  0.505  0.500  0.000  1.0
[/CIF]
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The crystal structure described by LiMg6BO7 crystallizes in the tetragonal P4mm space group. 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, edges with four equivalent Mg(4)O6 octahedra, and edges with four equivalent B(1)O5 square pyramids. The corner-sharing octahedra are not tilted. 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, and edges with four equivalent Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mg site, Mg(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(5) atoms. 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 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 B(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 11-19°. B(1) is bonded to one O(3) and four equivalent O(4) atoms to form distorted BO5 square pyramids that share corners with four equivalent B(1)O5 square pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mg(4)O6 octahedra. 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)Li2Mg2B2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. 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)Li2Mg2B2 octahedra, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Mg(4) and one B(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Mg(3), one Mg(4), and two equivalent B(1) atoms to form OLi2Mg2B2 octahedra that share corners with two equivalent O(5)Mg6 octahedra, corners with four equivalent O(4)Li2Mg2B2 octahedra, edges with two equivalent O(1)LiMg5 octahedra, edges with two equivalent O(2)LiMg5 octahedra, and edges with four equivalent O(4)Li2Mg2B2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. 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)Li2Mg2B2 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, and edges with four equivalent O(5)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMg6BO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.472
_cell_length_b   4.182
_cell_length_c   4.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.192
_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  0.997  0.000  0.000  1.0
  Mg  Mg1  1  0.499  0.000  0.000  1.0
  Mg  Mg2  1  0.491  0.500  0.500  1.0
  Mg  Mg3  1  0.225  0.000  0.500  1.0
  Mg  Mg4  1  0.765  0.000  0.500  1.0
  Mg  Mg5  1  0.225  0.500  0.000  1.0
  Mg  Mg6  1  0.765  0.500  0.000  1.0
  B  B7  1  0.977  0.500  0.500  1.0
  O  O8  1  0.255  0.000  0.000  1.0
  O  O9  1  0.741  0.000  0.000  1.0
  O  O10  1  0.807  0.500  0.500  1.0
  O  O11  1  0.997  0.000  0.500  1.0
  O  O12  1  0.505  0.000  0.500  1.0
  O  O13  1  0.997  0.500  0.000  1.0
  O  O14  1  0.505  0.500  0.000  1.0
[/CIF]
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