The material structure described by MgFeBO4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. Fe(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded to one Mg(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OMgFe3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.130
_cell_length_b   9.352
_cell_length_c   9.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.806
_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  0.250  0.603  0.189  1.0
  Mg  Mg1  1  0.750  0.397  0.811  1.0
  Mg  Mg2  1  0.750  0.897  0.689  1.0
  Mg  Mg3  1  0.250  0.103  0.311  1.0
  Fe  Fe4  1  0.250  0.618  0.571  1.0
  Fe  Fe5  1  0.750  0.382  0.429  1.0
  Fe  Fe6  1  0.750  0.882  0.071  1.0
  Fe  Fe7  1  0.250  0.118  0.929  1.0
  B  B8  1  0.250  0.665  0.874  1.0
  B  B9  1  0.750  0.335  0.126  1.0
  B  B10  1  0.750  0.835  0.374  1.0
  B  B11  1  0.250  0.165  0.626  1.0
  O  O12  1  0.250  0.738  0.006  1.0
  O  O13  1  0.750  0.262  0.994  1.0
  O  O14  1  0.750  0.762  0.506  1.0
  O  O15  1  0.250  0.238  0.494  1.0
  O  O16  1  0.250  0.746  0.749  1.0
  O  O17  1  0.750  0.254  0.251  1.0
  O  O18  1  0.750  0.754  0.249  1.0
  O  O19  1  0.250  0.246  0.751  1.0
  O  O20  1  0.250  0.010  0.114  1.0
  O  O21  1  0.750  0.990  0.886  1.0
  O  O22  1  0.750  0.490  0.614  1.0
  O  O23  1  0.250  0.510  0.386  1.0
  O  O24  1  0.250  0.521  0.868  1.0
  O  O25  1  0.750  0.479  0.132  1.0
  O  O26  1  0.750  0.979  0.368  1.0
  O  O27  1  0.250  0.021  0.632  1.0
[/CIF]
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The material structure described by MgFeBO4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. Fe(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded to one Mg(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OMgFe3 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.130
_cell_length_b   9.352
_cell_length_c   9.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.806
_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  0.250  0.603  0.189  1.0
  Mg  Mg1  1  0.750  0.397  0.811  1.0
  Mg  Mg2  1  0.750  0.897  0.689  1.0
  Mg  Mg3  1  0.250  0.103  0.311  1.0
  Fe  Fe4  1  0.250  0.618  0.571  1.0
  Fe  Fe5  1  0.750  0.382  0.429  1.0
  Fe  Fe6  1  0.750  0.882  0.071  1.0
  Fe  Fe7  1  0.250  0.118  0.929  1.0
  B  B8  1  0.250  0.665  0.874  1.0
  B  B9  1  0.750  0.335  0.126  1.0
  B  B10  1  0.750  0.835  0.374  1.0
  B  B11  1  0.250  0.165  0.626  1.0
  O  O12  1  0.250  0.738  0.006  1.0
  O  O13  1  0.750  0.262  0.994  1.0
  O  O14  1  0.750  0.762  0.506  1.0
  O  O15  1  0.250  0.238  0.494  1.0
  O  O16  1  0.250  0.746  0.749  1.0
  O  O17  1  0.750  0.254  0.251  1.0
  O  O18  1  0.750  0.754  0.249  1.0
  O  O19  1  0.250  0.246  0.751  1.0
  O  O20  1  0.250  0.010  0.114  1.0
  O  O21  1  0.750  0.990  0.886  1.0
  O  O22  1  0.750  0.490  0.614  1.0
  O  O23  1  0.250  0.510  0.386  1.0
  O  O24  1  0.250  0.521  0.868  1.0
  O  O25  1  0.750  0.479  0.132  1.0
  O  O26  1  0.750  0.979  0.368  1.0
  O  O27  1  0.250  0.021  0.632  1.0
[/CIF]
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