The material structure described by MnFeBO4 crystallizes in the monoclinic Pm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(15), and two equivalent O(5) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. In the second Mn site, Mn(2) is bonded to one O(6), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the third Mn site, Mn(3) is bonded to one O(11), one O(9), two equivalent O(13), and two equivalent O(7) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), two equivalent O(12), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(16), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the second Fe site, Fe(2) is bonded to one O(5), one O(8), two equivalent O(3), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the third Fe site, Fe(3) is bonded to one O(12), one O(9), two equivalent O(14), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(16), two equivalent O(1), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(15) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Fe(1), and two equivalent Fe(4) atoms to form OMnFe3 tetrahedra that share  a cornercorner with one O(4)Mn2FeB tetrahedra,  a cornercorner with one O(3)MnFe2B tetrahedra, corners with two equivalent O(13)Mn2FeB tetrahedra, corners with two equivalent O(1)MnFe3 tetrahedra, and edges with two equivalent O(16)MnFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(4) and one B(1) atom. In the third O site, O(3) is bonded to one Mn(1), two equivalent Fe(2), and one B(1) atom to form distorted OMnFe2B tetrahedra that share  a cornercorner with one O(4)Mn2FeB tetrahedra,  a cornercorner with one O(1)MnFe3 tetrahedra, corners with two equivalent O(3)MnFe2B tetrahedra, corners with two equivalent O(8)MnFe3 tetrahedra, corners with two equivalent O(9)MnFe3 trigonal pyramids, and  an edgeedge with one O(9)MnFe3 trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Mn(2), one Fe(1), and one B(1) atom to form distorted OMn2FeB tetrahedra that share  a cornercorner with one O(3)MnFe2B tetrahedra,  a cornercorner with one O(1)MnFe3 tetrahedra, corners with two equivalent O(4)Mn2FeB tetrahedra, corners with two equivalent O(16)MnFe3 tetrahedra, and corners with two equivalent O(8)MnFe3 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one Fe(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mn(2), two equivalent Fe(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one B(2) atom. In the eighth O site, O(8) is bonded to one Mn(2), one Fe(2), and two equivalent Fe(3) atoms to form distorted OMnFe3 tetrahedra that share corners with two equivalent O(4)Mn2FeB tetrahedra, corners with two equivalent O(3)MnFe2B tetrahedra, corners with two equivalent O(8)MnFe3 tetrahedra, and edges with two equivalent O(9)MnFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mn(3), one Fe(3), and two equivalent Fe(2) atoms to form distorted OMnFe3 trigonal pyramids that share corners with two equivalent O(13)Mn2FeB tetrahedra, corners with two equivalent O(3)MnFe2B tetrahedra, corners with two equivalent O(9)MnFe3 trigonal pyramids,  an edgeedge with one O(3)MnFe2B tetrahedra, and edges with two equivalent O(8)MnFe3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one B(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mn(3), two equivalent Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn(4), one Fe(3), and one B(3) atom. In the thirteenth O site, O(13) is bonded to two equivalent Mn(3), one Fe(4), and one B(4) atom to form distorted OMn2FeB tetrahedra that share  a cornercorner with one O(16)MnFe3 tetrahedra, corners with two equivalent O(13)Mn2FeB tetrahedra, corners with two equivalent O(1)MnFe3 tetrahedra, and corners with two equivalent O(9)MnFe3 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mn(4), two equivalent Fe(3), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(4) atom. In the sixteenth O site, O(16) is bonded to one Mn(4), one Fe(4), and two equivalent Fe(1) atoms to form OMnFe3 tetrahedra that share  a cornercorner with one O(13)Mn2FeB tetrahedra, corners with two equivalent O(4)Mn2FeB tetrahedra, corners with two equivalent O(16)MnFe3 tetrahedra, and edges with two equivalent O(1)MnFe3 tetrahedra. is represented by the CIF card [CIF]
data_MnFeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.225
_cell_length_b   9.508
_cell_length_c   9.537
_cell_angle_alpha   89.418
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.399
_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  0.000  0.898  0.186  1.0
  Mn  Mn1  1  0.500  0.598  0.694  1.0
  Mn  Mn2  1  0.000  0.398  0.309  1.0
  Mn  Mn3  1  0.500  0.105  0.812  1.0
  Fe  Fe4  1  0.000  0.882  0.568  1.0
  Fe  Fe5  1  0.500  0.613  0.064  1.0
  Fe  Fe6  1  0.000  0.378  0.936  1.0
  Fe  Fe7  1  0.500  0.117  0.430  1.0
  B  B8  1  0.000  0.833  0.874  1.0
  B  B9  1  0.500  0.664  0.373  1.0
  B  B10  1  0.000  0.334  0.624  1.0
  B  B11  1  0.500  0.171  0.125  1.0
  O  O12  1  0.000  0.995  0.388  1.0
  O  O13  1  0.000  0.975  0.875  1.0
  O  O14  1  0.000  0.755  0.001  1.0
  O  O15  1  0.000  0.760  0.746  1.0
  O  O16  1  0.500  0.738  0.246  1.0
  O  O17  1  0.500  0.739  0.502  1.0
  O  O18  1  0.500  0.521  0.374  1.0
  O  O19  1  0.500  0.511  0.888  1.0
  O  O20  1  0.000  0.495  0.122  1.0
  O  O21  1  0.000  0.477  0.625  1.0
  O  O22  1  0.000  0.264  0.492  1.0
  O  O23  1  0.000  0.256  0.747  1.0
  O  O24  1  0.500  0.247  0.252  1.0
  O  O25  1  0.500  0.241  0.997  1.0
  O  O26  1  0.500  0.029  0.136  1.0
  O  O27  1  0.500  0.005  0.613  1.0
[/CIF]
.
The material structure described by MnFeBO4 crystallizes in the monoclinic Pm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(15), and two equivalent O(5) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. In the second Mn site, Mn(2) is bonded to one O(6), one O(8), two equivalent O(10), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the third Mn site, Mn(3) is bonded to one O(11), one O(9), two equivalent O(13), and two equivalent O(7) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), two equivalent O(12), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(16), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the second Fe site, Fe(2) is bonded to one O(5), one O(8), two equivalent O(3), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the third Fe site, Fe(3) is bonded to one O(12), one O(9), two equivalent O(14), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(16), two equivalent O(1), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(5), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(15) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Fe(1), and two equivalent Fe(4) atoms to form OMnFe3 tetrahedra that share  a cornercorner with one O(4)Mn2FeB tetrahedra,  a cornercorner with one O(3)MnFe2B tetrahedra, corners with two equivalent O(13)Mn2FeB tetrahedra, corners with two equivalent O(1)MnFe3 tetrahedra, and edges with two equivalent O(16)MnFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(4) and one B(1) atom. In the third O site, O(3) is bonded to one Mn(1), two equivalent Fe(2), and one B(1) atom to form distorted OMnFe2B tetrahedra that share  a cornercorner with one O(4)Mn2FeB tetrahedra,  a cornercorner with one O(1)MnFe3 tetrahedra, corners with two equivalent O(3)MnFe2B tetrahedra, corners with two equivalent O(8)MnFe3 tetrahedra, corners with two equivalent O(9)MnFe3 trigonal pyramids, and  an edgeedge with one O(9)MnFe3 trigonal pyramid. In the fourth O site, O(4) is bonded to two equivalent Mn(2), one Fe(1), and one B(1) atom to form distorted OMn2FeB tetrahedra that share  a cornercorner with one O(3)MnFe2B tetrahedra,  a cornercorner with one O(1)MnFe3 tetrahedra, corners with two equivalent O(4)Mn2FeB tetrahedra, corners with two equivalent O(16)MnFe3 tetrahedra, and corners with two equivalent O(8)MnFe3 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Mn(1), one Fe(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mn(2), two equivalent Fe(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one B(2) atom. In the eighth O site, O(8) is bonded to one Mn(2), one Fe(2), and two equivalent Fe(3) atoms to form distorted OMnFe3 tetrahedra that share corners with two equivalent O(4)Mn2FeB tetrahedra, corners with two equivalent O(3)MnFe2B tetrahedra, corners with two equivalent O(8)MnFe3 tetrahedra, and edges with two equivalent O(9)MnFe3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mn(3), one Fe(3), and two equivalent Fe(2) atoms to form distorted OMnFe3 trigonal pyramids that share corners with two equivalent O(13)Mn2FeB tetrahedra, corners with two equivalent O(3)MnFe2B tetrahedra, corners with two equivalent O(9)MnFe3 trigonal pyramids,  an edgeedge with one O(3)MnFe2B tetrahedra, and edges with two equivalent O(8)MnFe3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one B(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mn(3), two equivalent Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn(4), one Fe(3), and one B(3) atom. In the thirteenth O site, O(13) is bonded to two equivalent Mn(3), one Fe(4), and one B(4) atom to form distorted OMn2FeB tetrahedra that share  a cornercorner with one O(16)MnFe3 tetrahedra, corners with two equivalent O(13)Mn2FeB tetrahedra, corners with two equivalent O(1)MnFe3 tetrahedra, and corners with two equivalent O(9)MnFe3 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mn(4), two equivalent Fe(3), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(4) atom. In the sixteenth O site, O(16) is bonded to one Mn(4), one Fe(4), and two equivalent Fe(1) atoms to form OMnFe3 tetrahedra that share  a cornercorner with one O(13)Mn2FeB tetrahedra, corners with two equivalent O(4)Mn2FeB tetrahedra, corners with two equivalent O(16)MnFe3 tetrahedra, and edges with two equivalent O(1)MnFe3 tetrahedra. is represented by the CIF card [CIF]
data_MnFeBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.225
_cell_length_b   9.508
_cell_length_c   9.537
_cell_angle_alpha   89.418
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.399
_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  0.000  0.898  0.186  1.0
  Mn  Mn1  1  0.500  0.598  0.694  1.0
  Mn  Mn2  1  0.000  0.398  0.309  1.0
  Mn  Mn3  1  0.500  0.105  0.812  1.0
  Fe  Fe4  1  0.000  0.882  0.568  1.0
  Fe  Fe5  1  0.500  0.613  0.064  1.0
  Fe  Fe6  1  0.000  0.378  0.936  1.0
  Fe  Fe7  1  0.500  0.117  0.430  1.0
  B  B8  1  0.000  0.833  0.874  1.0
  B  B9  1  0.500  0.664  0.373  1.0
  B  B10  1  0.000  0.334  0.624  1.0
  B  B11  1  0.500  0.171  0.125  1.0
  O  O12  1  0.000  0.995  0.388  1.0
  O  O13  1  0.000  0.975  0.875  1.0
  O  O14  1  0.000  0.755  0.001  1.0
  O  O15  1  0.000  0.760  0.746  1.0
  O  O16  1  0.500  0.738  0.246  1.0
  O  O17  1  0.500  0.739  0.502  1.0
  O  O18  1  0.500  0.521  0.374  1.0
  O  O19  1  0.500  0.511  0.888  1.0
  O  O20  1  0.000  0.495  0.122  1.0
  O  O21  1  0.000  0.477  0.625  1.0
  O  O22  1  0.000  0.264  0.492  1.0
  O  O23  1  0.000  0.256  0.747  1.0
  O  O24  1  0.500  0.247  0.252  1.0
  O  O25  1  0.500  0.241  0.997  1.0
  O  O26  1  0.500  0.029  0.136  1.0
  O  O27  1  0.500  0.005  0.613  1.0
[/CIF]
.