The compound described by Ba3Si6O12N2 crystallizes in the trigonal P-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one N(1), three equivalent O(2), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Si(1) is bonded to one N(1), one O(1), and two equivalent O(2) atoms to form corner-sharing SiNO3 tetrahedra. N(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and three equivalent Si(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_Ba3Si6(NO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.596
_cell_length_b   7.596
_cell_length_c   6.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   329.563
_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
  Ba  Ba0  1  0.333  0.667  0.102  1.0
  Ba  Ba1  1  0.667  0.333  0.898  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.408  0.236  0.390  1.0
  Si  Si4  1  0.764  0.171  0.390  1.0
  Si  Si5  1  0.829  0.592  0.390  1.0
  Si  Si6  1  0.592  0.764  0.610  1.0
  Si  Si7  1  0.236  0.829  0.610  1.0
  Si  Si8  1  0.171  0.408  0.610  1.0
  N  N9  1  0.333  0.667  0.563  1.0
  N  N10  1  0.667  0.333  0.437  1.0
  O  O11  1  0.638  0.702  0.828  1.0
  O  O12  1  0.298  0.936  0.828  1.0
  O  O13  1  0.064  0.362  0.828  1.0
  O  O14  1  0.362  0.298  0.172  1.0
  O  O15  1  0.702  0.064  0.172  1.0
  O  O16  1  0.936  0.638  0.172  1.0
  O  O17  1  0.696  0.015  0.589  1.0
  O  O18  1  0.985  0.682  0.589  1.0
  O  O19  1  0.318  0.304  0.589  1.0
  O  O20  1  0.304  0.985  0.411  1.0
  O  O21  1  0.015  0.318  0.411  1.0
  O  O22  1  0.682  0.696  0.411  1.0
[/CIF]
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The compound described by Ba3Si6O12N2 crystallizes in the trigonal P-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one N(1), three equivalent O(2), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Si(1) is bonded to one N(1), one O(1), and two equivalent O(2) atoms to form corner-sharing SiNO3 tetrahedra. N(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and three equivalent Si(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_Ba3Si6(NO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.596
_cell_length_b   7.596
_cell_length_c   6.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   329.563
_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
  Ba  Ba0  1  0.333  0.667  0.102  1.0
  Ba  Ba1  1  0.667  0.333  0.898  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.408  0.236  0.390  1.0
  Si  Si4  1  0.764  0.171  0.390  1.0
  Si  Si5  1  0.829  0.592  0.390  1.0
  Si  Si6  1  0.592  0.764  0.610  1.0
  Si  Si7  1  0.236  0.829  0.610  1.0
  Si  Si8  1  0.171  0.408  0.610  1.0
  N  N9  1  0.333  0.667  0.563  1.0
  N  N10  1  0.667  0.333  0.437  1.0
  O  O11  1  0.638  0.702  0.828  1.0
  O  O12  1  0.298  0.936  0.828  1.0
  O  O13  1  0.064  0.362  0.828  1.0
  O  O14  1  0.362  0.298  0.172  1.0
  O  O15  1  0.702  0.064  0.172  1.0
  O  O16  1  0.936  0.638  0.172  1.0
  O  O17  1  0.696  0.015  0.589  1.0
  O  O18  1  0.985  0.682  0.589  1.0
  O  O19  1  0.318  0.304  0.589  1.0
  O  O20  1  0.304  0.985  0.411  1.0
  O  O21  1  0.015  0.318  0.411  1.0
  O  O22  1  0.682  0.696  0.411  1.0
[/CIF]
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