The material described by Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. Ca(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Si(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form edge-sharing SiN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a distorted L-shaped geometry to one Ba(1), three equivalent Ba(2), one Ca(1), and two equivalent Si(1) atoms. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ca(1), and one Si(1) atom. In the third N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ca(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ca2(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.132
_cell_length_b   6.132
_cell_length_c   13.441
_cell_angle_alpha   80.183
_cell_angle_beta   80.183
_cell_angle_gamma   68.298
_symmetry_Int_Tables_number   1
_cell_volume   459.450
_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  0.597  0.403  0.750  1.0
  Ba  Ba1  1  0.403  0.597  0.250  1.0
  Ba  Ba2  1  0.203  0.679  0.993  1.0
  Ba  Ba3  1  0.321  0.797  0.507  1.0
  Ba  Ba4  1  0.797  0.321  0.007  1.0
  Ba  Ba5  1  0.679  0.203  0.493  1.0
  Ca  Ca6  1  0.910  0.787  0.719  1.0
  Ca  Ca7  1  0.213  0.090  0.781  1.0
  Ca  Ca8  1  0.090  0.213  0.281  1.0
  Ca  Ca9  1  0.787  0.910  0.219  1.0
  Si  Si10  1  0.072  0.369  0.580  1.0
  Si  Si11  1  0.631  0.928  0.920  1.0
  Si  Si12  1  0.928  0.631  0.420  1.0
  Si  Si13  1  0.369  0.072  0.080  1.0
  N  N14  1  0.017  0.110  0.630  1.0
  N  N15  1  0.890  0.983  0.870  1.0
  N  N16  1  0.983  0.890  0.370  1.0
  N  N17  1  0.110  0.017  0.130  1.0
  N  N18  1  0.803  0.622  0.554  1.0
  N  N19  1  0.378  0.197  0.946  1.0
  N  N20  1  0.197  0.378  0.446  1.0
  N  N21  1  0.622  0.803  0.054  1.0
  N  N22  1  0.230  0.434  0.661  1.0
  N  N23  1  0.566  0.770  0.839  1.0
  N  N24  1  0.770  0.566  0.339  1.0
  N  N25  1  0.434  0.230  0.161  1.0
[/CIF]
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The material described by Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. Ca(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Si(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form edge-sharing SiN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a distorted L-shaped geometry to one Ba(1), three equivalent Ba(2), one Ca(1), and two equivalent Si(1) atoms. In the second N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ca(1), and one Si(1) atom. In the third N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ca(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ca2(SiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.132
_cell_length_b   6.132
_cell_length_c   13.441
_cell_angle_alpha   80.183
_cell_angle_beta   80.183
_cell_angle_gamma   68.298
_symmetry_Int_Tables_number   1
_cell_volume   459.450
_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  0.597  0.403  0.750  1.0
  Ba  Ba1  1  0.403  0.597  0.250  1.0
  Ba  Ba2  1  0.203  0.679  0.993  1.0
  Ba  Ba3  1  0.321  0.797  0.507  1.0
  Ba  Ba4  1  0.797  0.321  0.007  1.0
  Ba  Ba5  1  0.679  0.203  0.493  1.0
  Ca  Ca6  1  0.910  0.787  0.719  1.0
  Ca  Ca7  1  0.213  0.090  0.781  1.0
  Ca  Ca8  1  0.090  0.213  0.281  1.0
  Ca  Ca9  1  0.787  0.910  0.219  1.0
  Si  Si10  1  0.072  0.369  0.580  1.0
  Si  Si11  1  0.631  0.928  0.920  1.0
  Si  Si12  1  0.928  0.631  0.420  1.0
  Si  Si13  1  0.369  0.072  0.080  1.0
  N  N14  1  0.017  0.110  0.630  1.0
  N  N15  1  0.890  0.983  0.870  1.0
  N  N16  1  0.983  0.890  0.370  1.0
  N  N17  1  0.110  0.017  0.130  1.0
  N  N18  1  0.803  0.622  0.554  1.0
  N  N19  1  0.378  0.197  0.946  1.0
  N  N20  1  0.197  0.378  0.446  1.0
  N  N21  1  0.622  0.803  0.054  1.0
  N  N22  1  0.230  0.434  0.661  1.0
  N  N23  1  0.566  0.770  0.839  1.0
  N  N24  1  0.770  0.566  0.339  1.0
  N  N25  1  0.434  0.230  0.161  1.0
[/CIF]
.