The material structure described by MgAlBO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, corners with four equivalent B(1)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Al(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Al(1), and one B(1) atom. is represented by the CIF file [CIF]
data_MgAlBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.367
_cell_length_b   5.735
_cell_length_c   9.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.200
_cell_formula_units_Z   4
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  0.485  0.750  0.776  1.0
  Mg  Mg1  1  0.985  0.250  0.724  1.0
  Mg  Mg2  1  0.515  0.250  0.224  1.0
  Mg  Mg3  1  0.015  0.750  0.276  1.0
  Al  Al4  1  0.500  0.500  0.500  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.500  0.000  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  B  B8  1  0.092  0.250  0.413  1.0
  B  B9  1  0.908  0.750  0.587  1.0
  B  B10  1  0.408  0.250  0.913  1.0
  B  B11  1  0.592  0.750  0.087  1.0
  O  O12  1  0.765  0.539  0.649  1.0
  O  O13  1  0.265  0.461  0.851  1.0
  O  O14  1  0.235  0.039  0.351  1.0
  O  O15  1  0.735  0.961  0.149  1.0
  O  O16  1  0.265  0.039  0.851  1.0
  O  O17  1  0.235  0.461  0.351  1.0
  O  O18  1  0.765  0.961  0.649  1.0
  O  O19  1  0.735  0.539  0.149  1.0
  O  O20  1  0.261  0.750  0.081  1.0
  O  O21  1  0.761  0.250  0.419  1.0
  O  O22  1  0.739  0.250  0.919  1.0
  O  O23  1  0.239  0.750  0.581  1.0
  O  O24  1  0.744  0.750  0.444  1.0
  O  O25  1  0.244  0.250  0.056  1.0
  O  O26  1  0.256  0.250  0.556  1.0
  O  O27  1  0.756  0.750  0.944  1.0
[/CIF]
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The material structure described by MgAlBO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Al(1)O6 octahedra, corners with four equivalent B(1)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-62°. B(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Al(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Al(1), and one B(1) atom. is represented by the CIF file [CIF]
data_MgAlBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.367
_cell_length_b   5.735
_cell_length_c   9.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.200
_cell_formula_units_Z   4
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  0.485  0.750  0.776  1.0
  Mg  Mg1  1  0.985  0.250  0.724  1.0
  Mg  Mg2  1  0.515  0.250  0.224  1.0
  Mg  Mg3  1  0.015  0.750  0.276  1.0
  Al  Al4  1  0.500  0.500  0.500  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.500  0.000  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  B  B8  1  0.092  0.250  0.413  1.0
  B  B9  1  0.908  0.750  0.587  1.0
  B  B10  1  0.408  0.250  0.913  1.0
  B  B11  1  0.592  0.750  0.087  1.0
  O  O12  1  0.765  0.539  0.649  1.0
  O  O13  1  0.265  0.461  0.851  1.0
  O  O14  1  0.235  0.039  0.351  1.0
  O  O15  1  0.735  0.961  0.149  1.0
  O  O16  1  0.265  0.039  0.851  1.0
  O  O17  1  0.235  0.461  0.351  1.0
  O  O18  1  0.765  0.961  0.649  1.0
  O  O19  1  0.735  0.539  0.149  1.0
  O  O20  1  0.261  0.750  0.081  1.0
  O  O21  1  0.761  0.250  0.419  1.0
  O  O22  1  0.739  0.250  0.919  1.0
  O  O23  1  0.239  0.750  0.581  1.0
  O  O24  1  0.744  0.750  0.444  1.0
  O  O25  1  0.244  0.250  0.056  1.0
  O  O26  1  0.256  0.250  0.556  1.0
  O  O27  1  0.756  0.750  0.944  1.0
[/CIF]
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