The material described by Ba3Bi3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(3), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(3), one N(5), two equivalent N(1), and two equivalent N(4) atoms. In the third Ba site, Ba(3) is bonded to one N(2), one N(4), one N(5), and two equivalent N(3) atoms to form distorted edge-sharing BaN5 square pyramids. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted trigonal non-coplanar geometry to one N(5) and two equivalent N(3) atoms. In the second Bi site, Bi(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(2), and one N(4) atom. In the third Bi site, Bi(3) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(2), one Bi(2), and one Bi(3) atom to form distorted NBa2Bi2 trigonal pyramids that share corners with two equivalent N(3)Ba4Bi2 octahedra, corners with two equivalent N(4)Ba3Bi2 square pyramids,  a cornercorner with one N(2)Ba3Bi tetrahedra, corners with three equivalent N(5)Ba3Bi2 trigonal bipyramids, edges with two equivalent N(4)Ba3Bi2 square pyramids, and  an edgeedge with one N(1)Ba2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 80-83°. In the second N site, N(2) is bonded to one Ba(3), two equivalent Ba(1), and one Bi(2) atom to form NBa3Bi tetrahedra that share corners with two equivalent N(3)Ba4Bi2 octahedra, corners with two equivalent N(4)Ba3Bi2 square pyramids, corners with three equivalent N(5)Ba3Bi2 trigonal bipyramids,  a cornercorner with one N(1)Ba2Bi2 trigonal pyramid,  an edgeedge with one N(3)Ba4Bi2 octahedra, and  an edgeedge with one N(2)Ba3Bi tetrahedra. The corner-sharing octahedral tilt angles range from 14-61°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Bi(1) atoms to form distorted NBa4Bi2 octahedra that share corners with two equivalent N(4)Ba3Bi2 square pyramids, corners with two equivalent N(2)Ba3Bi tetrahedra, corners with two equivalent N(1)Ba2Bi2 trigonal pyramids, edges with two equivalent N(3)Ba4Bi2 octahedra,  an edgeedge with one N(4)Ba3Bi2 square pyramid,  an edgeedge with one N(2)Ba3Bi tetrahedra, and edges with three equivalent N(5)Ba3Bi2 trigonal bipyramids. In the fourth N site, N(4) is bonded to one Ba(3), two equivalent Ba(2), one Bi(2), and one Bi(3) atom to form distorted NBa3Bi2 square pyramids that share corners with two equivalent N(3)Ba4Bi2 octahedra, corners with two equivalent N(2)Ba3Bi tetrahedra, corners with two equivalent N(5)Ba3Bi2 trigonal bipyramids, corners with two equivalent N(1)Ba2Bi2 trigonal pyramids,  an edgeedge with one N(3)Ba4Bi2 octahedra,  an edgeedge with one N(4)Ba3Bi2 square pyramid,  an edgeedge with one N(5)Ba3Bi2 trigonal bipyramid, and edges with two equivalent N(1)Ba2Bi2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-93°. In the fifth N site, N(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Bi(1), and one Bi(3) atom to form distorted NBa3Bi2 trigonal bipyramids that share corners with two equivalent N(4)Ba3Bi2 square pyramids, corners with three equivalent N(2)Ba3Bi tetrahedra, corners with three equivalent N(1)Ba2Bi2 trigonal pyramids, edges with three equivalent N(3)Ba4Bi2 octahedra, and  an edgeedge with one N(4)Ba3Bi2 square pyramid. is represented by the CIF card [CIF]
data_Ba3Bi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.672
_cell_length_b   8.596
_cell_length_c   9.895
_cell_angle_alpha   107.174
_cell_angle_beta   101.272
_cell_angle_gamma   99.878
_symmetry_Int_Tables_number   1
_cell_volume   515.530
_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
  Ba  Ba0  1  0.769  0.505  0.619  1.0
  Ba  Ba1  1  0.231  0.495  0.381  1.0
  Ba  Ba2  1  0.696  0.856  0.949  1.0
  Ba  Ba3  1  0.304  0.144  0.051  1.0
  Ba  Ba4  1  0.658  0.667  0.237  1.0
  Ba  Ba5  1  0.342  0.333  0.763  1.0
  Bi  Bi6  1  0.867  0.325  0.002  1.0
  Bi  Bi7  1  0.133  0.675  0.998  1.0
  Bi  Bi8  1  0.715  0.974  0.639  1.0
  Bi  Bi9  1  0.285  0.026  0.361  1.0
  Bi  Bi10  1  0.198  0.829  0.685  1.0
  Bi  Bi11  1  0.802  0.171  0.315  1.0
  N  N12  1  0.987  0.951  0.805  1.0
  N  N13  1  0.013  0.049  0.195  1.0
  N  N14  1  0.595  0.714  0.506  1.0
  N  N15  1  0.405  0.286  0.494  1.0
  N  N16  1  0.772  0.530  0.924  1.0
  N  N17  1  0.228  0.470  0.076  1.0
  N  N18  1  0.492  0.027  0.795  1.0
  N  N19  1  0.508  0.973  0.205  1.0
  N  N20  1  0.228  0.625  0.786  1.0
  N  N21  1  0.772  0.375  0.214  1.0
[/CIF]
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The material described by Ba3Bi3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(3), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(3), one N(5), two equivalent N(1), and two equivalent N(4) atoms. In the third Ba site, Ba(3) is bonded to one N(2), one N(4), one N(5), and two equivalent N(3) atoms to form distorted edge-sharing BaN5 square pyramids. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted trigonal non-coplanar geometry to one N(5) and two equivalent N(3) atoms. In the second Bi site, Bi(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(2), and one N(4) atom. In the third Bi site, Bi(3) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ba(2), one Bi(2), and one Bi(3) atom to form distorted NBa2Bi2 trigonal pyramids that share corners with two equivalent N(3)Ba4Bi2 octahedra, corners with two equivalent N(4)Ba3Bi2 square pyramids,  a cornercorner with one N(2)Ba3Bi tetrahedra, corners with three equivalent N(5)Ba3Bi2 trigonal bipyramids, edges with two equivalent N(4)Ba3Bi2 square pyramids, and  an edgeedge with one N(1)Ba2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 80-83°. In the second N site, N(2) is bonded to one Ba(3), two equivalent Ba(1), and one Bi(2) atom to form NBa3Bi tetrahedra that share corners with two equivalent N(3)Ba4Bi2 octahedra, corners with two equivalent N(4)Ba3Bi2 square pyramids, corners with three equivalent N(5)Ba3Bi2 trigonal bipyramids,  a cornercorner with one N(1)Ba2Bi2 trigonal pyramid,  an edgeedge with one N(3)Ba4Bi2 octahedra, and  an edgeedge with one N(2)Ba3Bi tetrahedra. The corner-sharing octahedral tilt angles range from 14-61°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Bi(1) atoms to form distorted NBa4Bi2 octahedra that share corners with two equivalent N(4)Ba3Bi2 square pyramids, corners with two equivalent N(2)Ba3Bi tetrahedra, corners with two equivalent N(1)Ba2Bi2 trigonal pyramids, edges with two equivalent N(3)Ba4Bi2 octahedra,  an edgeedge with one N(4)Ba3Bi2 square pyramid,  an edgeedge with one N(2)Ba3Bi tetrahedra, and edges with three equivalent N(5)Ba3Bi2 trigonal bipyramids. In the fourth N site, N(4) is bonded to one Ba(3), two equivalent Ba(2), one Bi(2), and one Bi(3) atom to form distorted NBa3Bi2 square pyramids that share corners with two equivalent N(3)Ba4Bi2 octahedra, corners with two equivalent N(2)Ba3Bi tetrahedra, corners with two equivalent N(5)Ba3Bi2 trigonal bipyramids, corners with two equivalent N(1)Ba2Bi2 trigonal pyramids,  an edgeedge with one N(3)Ba4Bi2 octahedra,  an edgeedge with one N(4)Ba3Bi2 square pyramid,  an edgeedge with one N(5)Ba3Bi2 trigonal bipyramid, and edges with two equivalent N(1)Ba2Bi2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-93°. In the fifth N site, N(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Bi(1), and one Bi(3) atom to form distorted NBa3Bi2 trigonal bipyramids that share corners with two equivalent N(4)Ba3Bi2 square pyramids, corners with three equivalent N(2)Ba3Bi tetrahedra, corners with three equivalent N(1)Ba2Bi2 trigonal pyramids, edges with three equivalent N(3)Ba4Bi2 octahedra, and  an edgeedge with one N(4)Ba3Bi2 square pyramid. is represented by the CIF card [CIF]
data_Ba3Bi3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.672
_cell_length_b   8.596
_cell_length_c   9.895
_cell_angle_alpha   107.174
_cell_angle_beta   101.272
_cell_angle_gamma   99.878
_symmetry_Int_Tables_number   1
_cell_volume   515.530
_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
  Ba  Ba0  1  0.769  0.505  0.619  1.0
  Ba  Ba1  1  0.231  0.495  0.381  1.0
  Ba  Ba2  1  0.696  0.856  0.949  1.0
  Ba  Ba3  1  0.304  0.144  0.051  1.0
  Ba  Ba4  1  0.658  0.667  0.237  1.0
  Ba  Ba5  1  0.342  0.333  0.763  1.0
  Bi  Bi6  1  0.867  0.325  0.002  1.0
  Bi  Bi7  1  0.133  0.675  0.998  1.0
  Bi  Bi8  1  0.715  0.974  0.639  1.0
  Bi  Bi9  1  0.285  0.026  0.361  1.0
  Bi  Bi10  1  0.198  0.829  0.685  1.0
  Bi  Bi11  1  0.802  0.171  0.315  1.0
  N  N12  1  0.987  0.951  0.805  1.0
  N  N13  1  0.013  0.049  0.195  1.0
  N  N14  1  0.595  0.714  0.506  1.0
  N  N15  1  0.405  0.286  0.494  1.0
  N  N16  1  0.772  0.530  0.924  1.0
  N  N17  1  0.228  0.470  0.076  1.0
  N  N18  1  0.492  0.027  0.795  1.0
  N  N19  1  0.508  0.973  0.205  1.0
  N  N20  1  0.228  0.625  0.786  1.0
  N  N21  1  0.772  0.375  0.214  1.0
[/CIF]
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