The material described by Mn12SiP3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Si(1), one P(2), and one P(3) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one P(2), one P(3), and two equivalent P(1) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(3) atoms. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(2) atom. In the sixth Mn site, Mn(6) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(3) atom. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one P(1), one P(2), and one P(3) atom. In the eighth Mn site, Mn(8) is bonded in a 3-coordinate geometry to one Si(1), one P(2), and one P(3) atom. In the ninth Mn site, Mn(9) is bonded in a 2-coordinate geometry to one Si(1) and one P(2) atom. In the tenth Mn site, Mn(10) is bonded in a distorted water-like geometry to one P(1) and one P(3) atom. In the eleventh Mn site, Mn(11) is bonded in a distorted water-like geometry to one P(1) and one P(2) atom. In the twelfth Mn site, Mn(12) is bonded in a 2-coordinate geometry to one Si(1) and one P(3) atom. Si(1) is bonded in a 9-coordinate geometry to one Mn(12), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(8), one Mn(9), and two equivalent Mn(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Mn(10), one Mn(11), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and two equivalent Mn(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(11), one Mn(2), one Mn(5), one Mn(7), one Mn(8), one Mn(9), and two equivalent Mn(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(10), one Mn(12), one Mn(2), one Mn(6), one Mn(7), one Mn(8), and two equivalent Mn(4) atoms. is represented by the CIF file [CIF]
data_Mn12SiP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.483
_cell_length_b   6.712
_cell_length_c   6.774
_cell_angle_alpha   96.607
_cell_angle_beta   109.613
_cell_angle_gamma   70.285
_symmetry_Int_Tables_number   1
_cell_volume   180.723
_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  0.654  0.382  0.677  1.0
  Mn  Mn1  1  0.375  0.617  0.325  1.0
  Mn  Mn2  1  0.015  0.322  0.381  1.0
  Mn  Mn3  1  0.952  0.681  0.612  1.0
  Mn  Mn4  1  0.070  0.392  0.051  1.0
  Mn  Mn5  1  0.415  0.612  0.951  1.0
  Mn  Mn6  1  0.977  0.952  0.392  1.0
  Mn  Mn7  1  0.542  0.044  0.605  1.0
  Mn  Mn8  1  0.700  0.185  0.027  1.0
  Mn  Mn9  1  0.858  0.811  0.976  1.0
  Mn  Mn10  1  0.328  0.978  0.185  1.0
  Mn  Mn11  1  0.118  0.025  0.819  1.0
  Si  Si12  1  0.211  0.335  0.748  1.0
  P  P13  1  0.806  0.662  0.252  1.0
  P  P14  1  0.534  0.252  0.337  1.0
  P  P15  1  0.447  0.749  0.663  1.0
[/CIF]
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The material described by Mn12SiP3 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Si(1), one P(2), and one P(3) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one P(2), one P(3), and two equivalent P(1) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one Si(1), one P(1), and two equivalent P(3) atoms. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(2) atom. In the sixth Mn site, Mn(6) is bonded in a 3-coordinate geometry to one Si(1), one P(1), and one P(3) atom. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one P(1), one P(2), and one P(3) atom. In the eighth Mn site, Mn(8) is bonded in a 3-coordinate geometry to one Si(1), one P(2), and one P(3) atom. In the ninth Mn site, Mn(9) is bonded in a 2-coordinate geometry to one Si(1) and one P(2) atom. In the tenth Mn site, Mn(10) is bonded in a distorted water-like geometry to one P(1) and one P(3) atom. In the eleventh Mn site, Mn(11) is bonded in a distorted water-like geometry to one P(1) and one P(2) atom. In the twelfth Mn site, Mn(12) is bonded in a 2-coordinate geometry to one Si(1) and one P(3) atom. Si(1) is bonded in a 9-coordinate geometry to one Mn(12), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(8), one Mn(9), and two equivalent Mn(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Mn(10), one Mn(11), one Mn(3), one Mn(4), one Mn(5), one Mn(6), one Mn(7), and two equivalent Mn(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(11), one Mn(2), one Mn(5), one Mn(7), one Mn(8), one Mn(9), and two equivalent Mn(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(10), one Mn(12), one Mn(2), one Mn(6), one Mn(7), one Mn(8), and two equivalent Mn(4) atoms. is represented by the CIF file [CIF]
data_Mn12SiP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.483
_cell_length_b   6.712
_cell_length_c   6.774
_cell_angle_alpha   96.607
_cell_angle_beta   109.613
_cell_angle_gamma   70.285
_symmetry_Int_Tables_number   1
_cell_volume   180.723
_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  0.654  0.382  0.677  1.0
  Mn  Mn1  1  0.375  0.617  0.325  1.0
  Mn  Mn2  1  0.015  0.322  0.381  1.0
  Mn  Mn3  1  0.952  0.681  0.612  1.0
  Mn  Mn4  1  0.070  0.392  0.051  1.0
  Mn  Mn5  1  0.415  0.612  0.951  1.0
  Mn  Mn6  1  0.977  0.952  0.392  1.0
  Mn  Mn7  1  0.542  0.044  0.605  1.0
  Mn  Mn8  1  0.700  0.185  0.027  1.0
  Mn  Mn9  1  0.858  0.811  0.976  1.0
  Mn  Mn10  1  0.328  0.978  0.185  1.0
  Mn  Mn11  1  0.118  0.025  0.819  1.0
  Si  Si12  1  0.211  0.335  0.748  1.0
  P  P13  1  0.806  0.662  0.252  1.0
  P  P14  1  0.534  0.252  0.337  1.0
  P  P15  1  0.447  0.749  0.663  1.0
[/CIF]
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