The material structure described by Mg6LaBO8 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent La(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent La(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. La(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent La(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one La(1) atom to form OLaMg5 octahedra that share corners with six equivalent O(1)LaMg5 octahedra, edges with four equivalent O(3)La2Mg2B2 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with four equivalent O(3)La2Mg2B2 octahedra, corners with five equivalent O(2)Mg5 square pyramids, edges with four equivalent O(1)LaMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles are 89°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent La(1), and two equivalent B(1) atoms to form distorted OLa2Mg2B2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)La2Mg2B2 octahedra, corners with four equivalent O(2)Mg5 square pyramids, edges with four equivalent O(3)La2Mg2B2 octahedra, and edges with four equivalent O(1)LaMg5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)La2Mg2B2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)LaMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LaMg6BO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.105
_cell_length_b   4.463
_cell_length_c   4.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.329
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.271  0.000  0.500  1.0
  Mg  Mg4  1  0.729  0.000  0.500  1.0
  Mg  Mg5  1  0.271  0.500  0.000  1.0
  Mg  Mg6  1  0.729  0.500  0.000  1.0
  B  B7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.272  0.000  0.000  1.0
  O  O9  1  0.728  0.000  0.000  1.0
  O  O10  1  0.275  0.500  0.500  1.0
  O  O11  1  0.725  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Mg6LaBO8 crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent La(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent La(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. La(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent La(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one La(1) atom to form OLaMg5 octahedra that share corners with six equivalent O(1)LaMg5 octahedra, edges with four equivalent O(3)La2Mg2B2 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2) and four equivalent Mg(3) atoms to form OMg5 square pyramids that share corners with four equivalent O(3)La2Mg2B2 octahedra, corners with five equivalent O(2)Mg5 square pyramids, edges with four equivalent O(1)LaMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles are 89°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent La(1), and two equivalent B(1) atoms to form distorted OLa2Mg2B2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)La2Mg2B2 octahedra, corners with four equivalent O(2)Mg5 square pyramids, edges with four equivalent O(3)La2Mg2B2 octahedra, and edges with four equivalent O(1)LaMg5 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)La2Mg2B2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)LaMg5 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LaMg6BO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.105
_cell_length_b   4.463
_cell_length_c   4.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.329
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.271  0.000  0.500  1.0
  Mg  Mg4  1  0.729  0.000  0.500  1.0
  Mg  Mg5  1  0.271  0.500  0.000  1.0
  Mg  Mg6  1  0.729  0.500  0.000  1.0
  B  B7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.272  0.000  0.000  1.0
  O  O9  1  0.728  0.000  0.000  1.0
  O  O10  1  0.275  0.500  0.500  1.0
  O  O11  1  0.725  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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