The material described by Mo3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to four equivalent Mn(2), one B(8), two equivalent B(2), and four equivalent B(6) atoms. In the second Mo site, Mo(2) is bonded to two equivalent B(6), two equivalent B(7), four equivalent B(2), and four equivalent B(3) atoms to form a mixture of distorted edge and face-sharing MoB12 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent B(5), two equivalent B(8), four equivalent B(1), and four equivalent B(4) atoms to form a mixture of distorted edge and face-sharing MoB12 cuboctahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one B(5), two equivalent B(3), and four equivalent B(7) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to four equivalent Mo(1), one B(6), two equivalent B(4), and four equivalent B(8) atoms. In the third Mn site, Mn(3) is bonded in a 7-coordinate geometry to one B(7), two equivalent B(1), and four equivalent B(5) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mo(3), two equivalent Mn(3), one B(4), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(3), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Mo(2), two equivalent Mn(1), one B(2), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Mo(3), two equivalent Mn(2), one B(1), and two equivalent B(8) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Mo(3), one Mn(1), four equivalent Mn(3), and two equivalent B(1) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), one Mn(2), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to two equivalent Mo(2), one Mn(3), four equivalent Mn(1), and two equivalent B(3) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(3), four equivalent Mn(2), and two equivalent B(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3B8Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.046
_cell_length_b   3.125
_cell_length_c   13.188
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.542
_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
  Mn  Mn0  1  0.000  0.000  0.190  1.0
  Mn  Mn1  1  0.500  0.500  0.676  1.0
  Mn  Mn2  1  0.500  0.500  0.313  1.0
  B  B3  1  0.500  0.000  0.425  1.0
  B  B4  1  0.000  0.500  0.939  1.0
  B  B5  1  0.000  0.500  0.078  1.0
  B  B6  1  0.500  0.000  0.564  1.0
  B  B7  1  0.000  0.000  0.351  1.0
  B  B8  1  0.500  0.500  0.863  1.0
  B  B9  1  0.500  0.500  0.151  1.0
  B  B10  1  0.000  0.000  0.637  1.0
  Mo  Mo11  1  0.000  0.000  0.812  1.0
  Mo  Mo12  1  0.500  0.000  0.008  1.0
  Mo  Mo13  1  0.000  0.500  0.494  1.0
[/CIF]
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The material described by Mo3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to four equivalent Mn(2), one B(8), two equivalent B(2), and four equivalent B(6) atoms. In the second Mo site, Mo(2) is bonded to two equivalent B(6), two equivalent B(7), four equivalent B(2), and four equivalent B(3) atoms to form a mixture of distorted edge and face-sharing MoB12 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent B(5), two equivalent B(8), four equivalent B(1), and four equivalent B(4) atoms to form a mixture of distorted edge and face-sharing MoB12 cuboctahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one B(5), two equivalent B(3), and four equivalent B(7) atoms. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to four equivalent Mo(1), one B(6), two equivalent B(4), and four equivalent B(8) atoms. In the third Mn site, Mn(3) is bonded in a 7-coordinate geometry to one B(7), two equivalent B(1), and four equivalent B(5) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mo(3), two equivalent Mn(3), one B(4), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(3), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Mo(2), two equivalent Mn(1), one B(2), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Mo(3), two equivalent Mn(2), one B(1), and two equivalent B(8) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Mo(3), one Mn(1), four equivalent Mn(3), and two equivalent B(1) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), one Mn(2), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to two equivalent Mo(2), one Mn(3), four equivalent Mn(1), and two equivalent B(3) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(3), four equivalent Mn(2), and two equivalent B(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3B8Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.046
_cell_length_b   3.125
_cell_length_c   13.188
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.542
_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
  Mn  Mn0  1  0.000  0.000  0.190  1.0
  Mn  Mn1  1  0.500  0.500  0.676  1.0
  Mn  Mn2  1  0.500  0.500  0.313  1.0
  B  B3  1  0.500  0.000  0.425  1.0
  B  B4  1  0.000  0.500  0.939  1.0
  B  B5  1  0.000  0.500  0.078  1.0
  B  B6  1  0.500  0.000  0.564  1.0
  B  B7  1  0.000  0.000  0.351  1.0
  B  B8  1  0.500  0.500  0.863  1.0
  B  B9  1  0.500  0.500  0.151  1.0
  B  B10  1  0.000  0.000  0.637  1.0
  Mo  Mo11  1  0.000  0.000  0.812  1.0
  Mo  Mo12  1  0.500  0.000  0.008  1.0
  Mo  Mo13  1  0.000  0.500  0.494  1.0
[/CIF]
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