The crystal structure described by Mn23(BC)3 crystallizes in the trigonal R3m space group. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(9) and three equivalent B(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(9), one B(1), and two equivalent C(1) atoms. In the third Mn site, Mn(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10) and three equivalent C(1) atoms. In the fourth Mn site, Mn(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), two equivalent B(1), and one C(1) atom. In the fifth Mn site, Mn(5) is bonded in a distorted bent 150 degrees geometry to one Mn(8) and two equivalent B(1) atoms. In the sixth Mn site, Mn(6) is bonded in a distorted bent 150 degrees geometry to one Mn(8), one B(1), and one C(1) atom. In the seventh Mn site, Mn(7) is bonded in a distorted bent 150 degrees geometry to one Mn(8) and two equivalent C(1) atoms. In the eighth Mn site, Mn(8) is bonded in a 15-coordinate geometry to three equivalent Mn(5), three equivalent Mn(7), six equivalent Mn(6), and three equivalent B(1) atoms. In the ninth Mn site, Mn(9) is bonded in a distorted tetrahedral geometry to one Mn(1) and three equivalent Mn(2) atoms. In the tenth Mn site, Mn(10) is bonded in a distorted tetrahedral geometry to one Mn(3) and three equivalent Mn(4) atoms. B(1) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(2), one Mn(8), two equivalent Mn(4), two equivalent Mn(5), and two equivalent Mn(6) atoms. C(1) is bonded in a 8-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(2), two equivalent Mn(6), and two equivalent Mn(7) atoms. is represented by the CIF file [CIF]
data_Mn23(BC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.388
_cell_length_c   7.388
_cell_angle_alpha   60.180
_cell_angle_beta   60.180
_cell_angle_gamma   60.180
_symmetry_Int_Tables_number   1
_cell_volume   286.304
_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  0.379  0.379  0.379  1.0
  Mn  Mn1  1  0.383  0.383  0.855  1.0
  Mn  Mn2  1  0.855  0.383  0.383  1.0
  Mn  Mn3  1  0.383  0.855  0.383  1.0
  Mn  Mn4  1  0.617  0.617  0.617  1.0
  Mn  Mn5  1  0.620  0.620  0.142  1.0
  Mn  Mn6  1  0.142  0.620  0.620  1.0
  Mn  Mn7  1  0.620  0.142  0.620  1.0
  Mn  Mn8  1  0.001  0.346  0.001  1.0
  Mn  Mn9  1  0.346  0.001  0.001  1.0
  Mn  Mn10  1  0.001  0.001  0.346  1.0
  Mn  Mn11  1  0.342  0.994  0.660  1.0
  Mn  Mn12  1  0.994  0.342  0.660  1.0
  Mn  Mn13  1  0.001  0.001  0.664  1.0
  Mn  Mn14  1  0.660  0.994  0.342  1.0
  Mn  Mn15  1  0.664  0.001  0.001  1.0
  Mn  Mn16  1  0.660  0.342  0.994  1.0
  Mn  Mn17  1  0.001  0.664  0.001  1.0
  Mn  Mn18  1  0.994  0.660  0.342  1.0
  Mn  Mn19  1  0.342  0.660  0.994  1.0
  Mn  Mn20  1  0.007  0.007  0.007  1.0
  Mn  Mn21  1  0.248  0.248  0.248  1.0
  Mn  Mn22  1  0.748  0.748  0.748  1.0
  B  B23  1  0.272  0.726  0.272  1.0
  B  B24  1  0.726  0.272  0.272  1.0
  B  B25  1  0.272  0.272  0.726  1.0
  C  C26  1  0.722  0.276  0.722  1.0
  C  C27  1  0.276  0.722  0.722  1.0
  C  C28  1  0.722  0.722  0.276  1.0
[/CIF]
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The crystal structure described by Mn23(BC)3 crystallizes in the trigonal R3m space group. There are ten inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(9) and three equivalent B(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(9), one B(1), and two equivalent C(1) atoms. In the third Mn site, Mn(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10) and three equivalent C(1) atoms. In the fourth Mn site, Mn(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(10), two equivalent B(1), and one C(1) atom. In the fifth Mn site, Mn(5) is bonded in a distorted bent 150 degrees geometry to one Mn(8) and two equivalent B(1) atoms. In the sixth Mn site, Mn(6) is bonded in a distorted bent 150 degrees geometry to one Mn(8), one B(1), and one C(1) atom. In the seventh Mn site, Mn(7) is bonded in a distorted bent 150 degrees geometry to one Mn(8) and two equivalent C(1) atoms. In the eighth Mn site, Mn(8) is bonded in a 15-coordinate geometry to three equivalent Mn(5), three equivalent Mn(7), six equivalent Mn(6), and three equivalent B(1) atoms. In the ninth Mn site, Mn(9) is bonded in a distorted tetrahedral geometry to one Mn(1) and three equivalent Mn(2) atoms. In the tenth Mn site, Mn(10) is bonded in a distorted tetrahedral geometry to one Mn(3) and three equivalent Mn(4) atoms. B(1) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(2), one Mn(8), two equivalent Mn(4), two equivalent Mn(5), and two equivalent Mn(6) atoms. C(1) is bonded in a 8-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(2), two equivalent Mn(6), and two equivalent Mn(7) atoms. is represented by the CIF file [CIF]
data_Mn23(BC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.388
_cell_length_c   7.388
_cell_angle_alpha   60.180
_cell_angle_beta   60.180
_cell_angle_gamma   60.180
_symmetry_Int_Tables_number   1
_cell_volume   286.304
_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  0.379  0.379  0.379  1.0
  Mn  Mn1  1  0.383  0.383  0.855  1.0
  Mn  Mn2  1  0.855  0.383  0.383  1.0
  Mn  Mn3  1  0.383  0.855  0.383  1.0
  Mn  Mn4  1  0.617  0.617  0.617  1.0
  Mn  Mn5  1  0.620  0.620  0.142  1.0
  Mn  Mn6  1  0.142  0.620  0.620  1.0
  Mn  Mn7  1  0.620  0.142  0.620  1.0
  Mn  Mn8  1  0.001  0.346  0.001  1.0
  Mn  Mn9  1  0.346  0.001  0.001  1.0
  Mn  Mn10  1  0.001  0.001  0.346  1.0
  Mn  Mn11  1  0.342  0.994  0.660  1.0
  Mn  Mn12  1  0.994  0.342  0.660  1.0
  Mn  Mn13  1  0.001  0.001  0.664  1.0
  Mn  Mn14  1  0.660  0.994  0.342  1.0
  Mn  Mn15  1  0.664  0.001  0.001  1.0
  Mn  Mn16  1  0.660  0.342  0.994  1.0
  Mn  Mn17  1  0.001  0.664  0.001  1.0
  Mn  Mn18  1  0.994  0.660  0.342  1.0
  Mn  Mn19  1  0.342  0.660  0.994  1.0
  Mn  Mn20  1  0.007  0.007  0.007  1.0
  Mn  Mn21  1  0.248  0.248  0.248  1.0
  Mn  Mn22  1  0.748  0.748  0.748  1.0
  B  B23  1  0.272  0.726  0.272  1.0
  B  B24  1  0.726  0.272  0.272  1.0
  B  B25  1  0.272  0.272  0.726  1.0
  C  C26  1  0.722  0.276  0.722  1.0
  C  C27  1  0.276  0.722  0.722  1.0
  C  C28  1  0.722  0.722  0.276  1.0
[/CIF]
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