The crystal structure described by MnFeBO4 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OMnFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one Fe(1), and one B(1) atom. is represented by the CIF card [CIF]
data_MnFeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.207
_cell_length_b   9.582
_cell_length_c   9.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.261
_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
  Mn  Mn0  1  0.250  0.180  0.100  1.0
  Mn  Mn1  1  0.750  0.680  0.400  1.0
  Mn  Mn2  1  0.250  0.320  0.600  1.0
  Mn  Mn3  1  0.750  0.820  0.900  1.0
  Fe  Fe4  1  0.250  0.563  0.117  1.0
  Fe  Fe5  1  0.750  0.063  0.383  1.0
  Fe  Fe6  1  0.250  0.937  0.617  1.0
  Fe  Fe7  1  0.750  0.437  0.883  1.0
  B  B8  1  0.250  0.867  0.172  1.0
  B  B9  1  0.750  0.367  0.328  1.0
  B  B10  1  0.250  0.633  0.672  1.0
  B  B11  1  0.750  0.133  0.828  1.0
  O  O12  1  0.250  0.387  0.002  1.0
  O  O13  1  0.250  0.874  0.032  1.0
  O  O14  1  0.250  0.992  0.249  1.0
  O  O15  1  0.250  0.739  0.240  1.0
  O  O16  1  0.750  0.239  0.260  1.0
  O  O17  1  0.750  0.492  0.251  1.0
  O  O18  1  0.750  0.374  0.468  1.0
  O  O19  1  0.750  0.887  0.498  1.0
  O  O20  1  0.250  0.113  0.502  1.0
  O  O21  1  0.250  0.626  0.532  1.0
  O  O22  1  0.250  0.508  0.749  1.0
  O  O23  1  0.250  0.761  0.740  1.0
  O  O24  1  0.750  0.261  0.760  1.0
  O  O25  1  0.750  0.008  0.751  1.0
  O  O26  1  0.750  0.126  0.968  1.0
  O  O27  1  0.750  0.613  0.998  1.0
[/CIF]
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The crystal structure described by MnFeBO4 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. Fe(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OMnFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one Fe(1), and one B(1) atom. is represented by the CIF card [CIF]
data_MnFeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.207
_cell_length_b   9.582
_cell_length_c   9.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.261
_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
  Mn  Mn0  1  0.250  0.180  0.100  1.0
  Mn  Mn1  1  0.750  0.680  0.400  1.0
  Mn  Mn2  1  0.250  0.320  0.600  1.0
  Mn  Mn3  1  0.750  0.820  0.900  1.0
  Fe  Fe4  1  0.250  0.563  0.117  1.0
  Fe  Fe5  1  0.750  0.063  0.383  1.0
  Fe  Fe6  1  0.250  0.937  0.617  1.0
  Fe  Fe7  1  0.750  0.437  0.883  1.0
  B  B8  1  0.250  0.867  0.172  1.0
  B  B9  1  0.750  0.367  0.328  1.0
  B  B10  1  0.250  0.633  0.672  1.0
  B  B11  1  0.750  0.133  0.828  1.0
  O  O12  1  0.250  0.387  0.002  1.0
  O  O13  1  0.250  0.874  0.032  1.0
  O  O14  1  0.250  0.992  0.249  1.0
  O  O15  1  0.250  0.739  0.240  1.0
  O  O16  1  0.750  0.239  0.260  1.0
  O  O17  1  0.750  0.492  0.251  1.0
  O  O18  1  0.750  0.374  0.468  1.0
  O  O19  1  0.750  0.887  0.498  1.0
  O  O20  1  0.250  0.113  0.502  1.0
  O  O21  1  0.250  0.626  0.532  1.0
  O  O22  1  0.250  0.508  0.749  1.0
  O  O23  1  0.250  0.761  0.740  1.0
  O  O24  1  0.750  0.261  0.760  1.0
  O  O25  1  0.750  0.008  0.751  1.0
  O  O26  1  0.750  0.126  0.968  1.0
  O  O27  1  0.750  0.613  0.998  1.0
[/CIF]
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