The material described by Ba3P6(N4O3)2 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 N(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. P(1) is bonded to one N(1), two equivalent N(2), and one O(1) atom to form corner-sharing PN3O tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and three equivalent P(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent P(1) atoms. O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3P6(N4O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.412
_cell_length_c   6.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   302.839
_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  0.614  1.0
  Ba  Ba1  1  0.667  0.333  0.386  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.600  0.776  0.102  1.0
  P  P4  1  0.176  0.400  0.102  1.0
  P  P5  1  0.224  0.824  0.102  1.0
  P  P6  1  0.400  0.224  0.898  1.0
  P  P7  1  0.824  0.600  0.898  1.0
  P  P8  1  0.776  0.176  0.898  1.0
  N  N9  1  0.333  0.667  0.072  1.0
  N  N10  1  0.667  0.333  0.928  1.0
  N  N11  1  0.672  0.694  0.903  1.0
  N  N12  1  0.022  0.328  0.903  1.0
  N  N13  1  0.306  0.978  0.903  1.0
  N  N14  1  0.328  0.306  0.097  1.0
  N  N15  1  0.978  0.672  0.097  1.0
  N  N16  1  0.694  0.022  0.097  1.0
  O  O17  1  0.632  0.709  0.319  1.0
  O  O18  1  0.078  0.368  0.319  1.0
  O  O19  1  0.291  0.922  0.319  1.0
  O  O20  1  0.368  0.291  0.681  1.0
  O  O21  1  0.922  0.632  0.681  1.0
  O  O22  1  0.709  0.078  0.681  1.0
[/CIF]
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The material described by Ba3P6(N4O3)2 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 N(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. P(1) is bonded to one N(1), two equivalent N(2), and one O(1) atom to form corner-sharing PN3O tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ba(1) and three equivalent P(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent P(1) atoms. O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3P6(N4O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.412
_cell_length_c   6.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   302.839
_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  0.614  1.0
  Ba  Ba1  1  0.667  0.333  0.386  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.600  0.776  0.102  1.0
  P  P4  1  0.176  0.400  0.102  1.0
  P  P5  1  0.224  0.824  0.102  1.0
  P  P6  1  0.400  0.224  0.898  1.0
  P  P7  1  0.824  0.600  0.898  1.0
  P  P8  1  0.776  0.176  0.898  1.0
  N  N9  1  0.333  0.667  0.072  1.0
  N  N10  1  0.667  0.333  0.928  1.0
  N  N11  1  0.672  0.694  0.903  1.0
  N  N12  1  0.022  0.328  0.903  1.0
  N  N13  1  0.306  0.978  0.903  1.0
  N  N14  1  0.328  0.306  0.097  1.0
  N  N15  1  0.978  0.672  0.097  1.0
  N  N16  1  0.694  0.022  0.097  1.0
  O  O17  1  0.632  0.709  0.319  1.0
  O  O18  1  0.078  0.368  0.319  1.0
  O  O19  1  0.291  0.922  0.319  1.0
  O  O20  1  0.368  0.291  0.681  1.0
  O  O21  1  0.922  0.632  0.681  1.0
  O  O22  1  0.709  0.078  0.681  1.0
[/CIF]
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