The material structure described by Mg6FeBO8 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(2) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 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 a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. Fe(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. B(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Mg(3) 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 six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Mg4B2 octahedra, corners with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(3)Mg4Fe2 octahedra, corners with four equivalent O(4)Mg4B2 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6FeBO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.439
_cell_length_b   4.301
_cell_length_c   4.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.099
_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
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.263  0.000  0.500  1.0
  Mg  Mg3  1  0.737  0.000  0.500  1.0
  Mg  Mg4  1  0.263  0.500  0.000  1.0
  Mg  Mg5  1  0.737  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  B  B7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.332  0.000  0.000  1.0
  O  O9  1  0.668  0.000  0.000  1.0
  O  O10  1  0.250  0.500  0.500  1.0
  O  O11  1  0.750  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 Mg6FeBO8 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(2) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing MgO6 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 a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. Fe(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. B(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Mg(3) 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 six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(3)Mg4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Fe(1) atoms to form OMg4Fe2 octahedra that share corners with two equivalent O(4)Mg4B2 octahedra, corners with four equivalent O(3)Mg4Fe2 octahedra, edges with four equivalent O(3)Mg4Fe2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent B(1) atoms to form OMg4B2 octahedra that share corners with two equivalent O(3)Mg4Fe2 octahedra, corners with four equivalent O(4)Mg4B2 octahedra, edges with four equivalent O(4)Mg4B2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6FeBO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.439
_cell_length_b   4.301
_cell_length_c   4.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.099
_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
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.263  0.000  0.500  1.0
  Mg  Mg3  1  0.737  0.000  0.500  1.0
  Mg  Mg4  1  0.263  0.500  0.000  1.0
  Mg  Mg5  1  0.737  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  B  B7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.332  0.000  0.000  1.0
  O  O9  1  0.668  0.000  0.000  1.0
  O  O10  1  0.250  0.500  0.500  1.0
  O  O11  1  0.750  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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