The compound described by Mn3Bi3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing MnN4 tetrahedra. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one N(2) atom. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one N(5) atom. In the third Bi site, Bi(3) is bonded in a 2-coordinate geometry to two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Bi(1) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Bi(3) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mn(3) and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Bi(2) atom. is represented by the CIF card [CIF]
data_Mn3Bi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.622
_cell_length_b   7.561
_cell_length_c   8.575
_cell_angle_alpha   105.359
_cell_angle_beta   96.700
_cell_angle_gamma   95.824
_symmetry_Int_Tables_number   1
_cell_volume   345.770
_cell_formula_units_Z   2
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  0.939  0.317  0.974  1.0
  Mn  Mn1  1  0.061  0.683  0.026  1.0
  Mn  Mn2  1  0.676  0.990  0.597  1.0
  Mn  Mn3  1  0.324  0.010  0.403  1.0
  Mn  Mn4  1  0.071  0.927  0.722  1.0
  Mn  Mn5  1  0.929  0.073  0.278  1.0
  Bi  Bi6  1  0.753  0.473  0.561  1.0
  Bi  Bi7  1  0.247  0.527  0.439  1.0
  Bi  Bi8  1  0.501  0.814  0.867  1.0
  Bi  Bi9  1  0.499  0.186  0.133  1.0
  Bi  Bi10  1  0.543  0.680  0.196  1.0
  Bi  Bi11  1  0.457  0.320  0.804  1.0
  N  N12  1  0.917  0.135  0.775  1.0
  N  N13  1  0.083  0.865  0.225  1.0
  N  N14  1  0.819  0.787  0.582  1.0
  N  N15  1  0.181  0.213  0.418  1.0
  N  N16  1  0.776  0.527  0.005  1.0
  N  N17  1  0.224  0.473  0.995  1.0
  N  N18  1  0.338  0.954  0.598  1.0
  N  N19  1  0.662  0.046  0.402  1.0
  N  N20  1  0.075  0.797  0.874  1.0
  N  N21  1  0.925  0.203  0.126  1.0
[/CIF]
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The compound described by Mn3Bi3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing MnN4 tetrahedra. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one N(2) atom. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one N(5) atom. In the third Bi site, Bi(3) is bonded in a 2-coordinate geometry to two equivalent N(3) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Bi(1) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Bi(3) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mn(3) and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Bi(2) atom. is represented by the CIF card [CIF]
data_Mn3Bi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.622
_cell_length_b   7.561
_cell_length_c   8.575
_cell_angle_alpha   105.359
_cell_angle_beta   96.700
_cell_angle_gamma   95.824
_symmetry_Int_Tables_number   1
_cell_volume   345.770
_cell_formula_units_Z   2
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  0.939  0.317  0.974  1.0
  Mn  Mn1  1  0.061  0.683  0.026  1.0
  Mn  Mn2  1  0.676  0.990  0.597  1.0
  Mn  Mn3  1  0.324  0.010  0.403  1.0
  Mn  Mn4  1  0.071  0.927  0.722  1.0
  Mn  Mn5  1  0.929  0.073  0.278  1.0
  Bi  Bi6  1  0.753  0.473  0.561  1.0
  Bi  Bi7  1  0.247  0.527  0.439  1.0
  Bi  Bi8  1  0.501  0.814  0.867  1.0
  Bi  Bi9  1  0.499  0.186  0.133  1.0
  Bi  Bi10  1  0.543  0.680  0.196  1.0
  Bi  Bi11  1  0.457  0.320  0.804  1.0
  N  N12  1  0.917  0.135  0.775  1.0
  N  N13  1  0.083  0.865  0.225  1.0
  N  N14  1  0.819  0.787  0.582  1.0
  N  N15  1  0.181  0.213  0.418  1.0
  N  N16  1  0.776  0.527  0.005  1.0
  N  N17  1  0.224  0.473  0.995  1.0
  N  N18  1  0.338  0.954  0.598  1.0
  N  N19  1  0.662  0.046  0.402  1.0
  N  N20  1  0.075  0.797  0.874  1.0
  N  N21  1  0.925  0.203  0.126  1.0
[/CIF]
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