The material structure described by MgMn2(B4O7)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(7) atom. In the second B site, B(2) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the sixth B site, B(6) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one B(1), and one B(5) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one B(3), and one B(4) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(4), and one B(5) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(3), and one B(5) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one B(2) and one B(6) atom. In the seventh O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(1), and one B(6) atom. is represented by the CIF card [CIF]
data_MgMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   7.209
_cell_length_c   7.209
_cell_angle_alpha   106.709
_cell_angle_beta   89.245
_cell_angle_gamma   89.245
_symmetry_Int_Tables_number   1
_cell_volume   252.600
_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  0.500  0.052  0.948  1.0
  Mn  Mn1  1  0.747  0.705  0.699  1.0
  Mn  Mn2  1  0.253  0.301  0.295  1.0
  B  B3  1  0.763  0.415  0.206  1.0
  B  B4  1  0.237  0.794  0.585  1.0
  B  B5  1  0.000  0.730  0.270  1.0
  B  B6  1  0.000  0.276  0.724  1.0
  B  B7  1  0.500  0.284  0.716  1.0
  B  B8  1  0.762  0.204  0.407  1.0
  B  B9  1  0.238  0.593  0.796  1.0
  B  B10  1  0.500  0.728  0.272  1.0
  O  O11  1  0.222  0.787  0.783  1.0
  O  O12  1  0.778  0.217  0.213  1.0
  O  O13  1  0.742  0.224  0.797  1.0
  O  O14  1  0.258  0.203  0.776  1.0
  O  O15  1  0.522  0.225  0.496  1.0
  O  O16  1  0.478  0.504  0.775  1.0
  O  O17  1  0.992  0.216  0.504  1.0
  O  O18  1  0.748  0.800  0.219  1.0
  O  O19  1  0.523  0.501  0.220  1.0
  O  O20  1  0.477  0.780  0.499  1.0
  O  O21  1  0.994  0.506  0.215  1.0
  O  O22  1  0.252  0.781  0.200  1.0
  O  O23  1  0.008  0.496  0.784  1.0
  O  O24  1  0.006  0.785  0.494  1.0
[/CIF]
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The material structure described by MgMn2(B4O7)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(7) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(7) atom. In the second B site, B(2) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the sixth B site, B(6) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(1), and one B(2) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one B(1), and one B(5) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one B(3), and one B(4) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(4), and one B(5) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(3), and one B(5) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one B(2) and one B(6) atom. In the seventh O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one B(1), and one B(6) atom. is represented by the CIF card [CIF]
data_MgMn2(B4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.075
_cell_length_b   7.209
_cell_length_c   7.209
_cell_angle_alpha   106.709
_cell_angle_beta   89.245
_cell_angle_gamma   89.245
_symmetry_Int_Tables_number   1
_cell_volume   252.600
_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  0.500  0.052  0.948  1.0
  Mn  Mn1  1  0.747  0.705  0.699  1.0
  Mn  Mn2  1  0.253  0.301  0.295  1.0
  B  B3  1  0.763  0.415  0.206  1.0
  B  B4  1  0.237  0.794  0.585  1.0
  B  B5  1  0.000  0.730  0.270  1.0
  B  B6  1  0.000  0.276  0.724  1.0
  B  B7  1  0.500  0.284  0.716  1.0
  B  B8  1  0.762  0.204  0.407  1.0
  B  B9  1  0.238  0.593  0.796  1.0
  B  B10  1  0.500  0.728  0.272  1.0
  O  O11  1  0.222  0.787  0.783  1.0
  O  O12  1  0.778  0.217  0.213  1.0
  O  O13  1  0.742  0.224  0.797  1.0
  O  O14  1  0.258  0.203  0.776  1.0
  O  O15  1  0.522  0.225  0.496  1.0
  O  O16  1  0.478  0.504  0.775  1.0
  O  O17  1  0.992  0.216  0.504  1.0
  O  O18  1  0.748  0.800  0.219  1.0
  O  O19  1  0.523  0.501  0.220  1.0
  O  O20  1  0.477  0.780  0.499  1.0
  O  O21  1  0.994  0.506  0.215  1.0
  O  O22  1  0.252  0.781  0.200  1.0
  O  O23  1  0.008  0.496  0.784  1.0
  O  O24  1  0.006  0.785  0.494  1.0
[/CIF]
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