The material described by PN5S3F2 is Indium-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine PN5S3F2 clusters. P(1) is bonded in a tetrahedral geometry to two equivalent N(1), one F(1), and one F(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one P(1) and one S(2) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent S(2) atoms. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to two equivalent N(3) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PS3N5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.529
_cell_length_b   11.529
_cell_length_c   11.529
_cell_angle_alpha   117.555
_cell_angle_beta   117.555
_cell_angle_gamma   117.555
_symmetry_Int_Tables_number   1
_cell_volume   612.948
_cell_formula_units_Z   3
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
  P  P0  1  0.425  0.425  0.703  1.0
  P  P1  1  0.703  0.425  0.425  1.0
  P  P2  1  0.425  0.703  0.425  1.0
  S  S3  1  0.133  0.133  0.745  1.0
  S  S4  1  0.133  0.745  0.133  1.0
  S  S5  1  0.009  0.607  0.466  1.0
  S  S6  1  0.745  0.133  0.133  1.0
  S  S7  1  0.466  0.009  0.607  1.0
  S  S8  1  0.009  0.466  0.607  1.0
  S  S9  1  0.607  0.009  0.466  1.0
  S  S10  1  0.607  0.466  0.009  1.0
  S  S11  1  0.466  0.607  0.009  1.0
  N  N12  1  0.805  0.534  0.394  1.0
  N  N13  1  0.805  0.394  0.534  1.0
  N  N14  1  0.674  0.173  0.674  1.0
  N  N15  1  0.813  0.318  0.182  1.0
  N  N16  1  0.394  0.805  0.534  1.0
  N  N17  1  0.182  0.318  0.813  1.0
  N  N18  1  0.674  0.674  0.173  1.0
  N  N19  1  0.318  0.813  0.182  1.0
  N  N20  1  0.534  0.394  0.805  1.0
  N  N21  1  0.318  0.182  0.813  1.0
  N  N22  1  0.534  0.805  0.394  1.0
  N  N23  1  0.182  0.813  0.318  1.0
  N  N24  1  0.394  0.534  0.805  1.0
  N  N25  1  0.813  0.182  0.318  1.0
  N  N26  1  0.173  0.674  0.674  1.0
  F  F27  1  0.748  0.593  0.593  1.0
  F  F28  1  0.401  0.169  0.169  1.0
  F  F29  1  0.593  0.593  0.748  1.0
  F  F30  1  0.169  0.169  0.401  1.0
  F  F31  1  0.169  0.401  0.169  1.0
  F  F32  1  0.593  0.748  0.593  1.0
[/CIF]
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The material described by PN5S3F2 is Indium-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine PN5S3F2 clusters. P(1) is bonded in a tetrahedral geometry to two equivalent N(1), one F(1), and one F(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one P(1) and one S(2) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent S(2) atoms. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to two equivalent N(3) atoms. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PS3N5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.529
_cell_length_b   11.529
_cell_length_c   11.529
_cell_angle_alpha   117.555
_cell_angle_beta   117.555
_cell_angle_gamma   117.555
_symmetry_Int_Tables_number   1
_cell_volume   612.948
_cell_formula_units_Z   3
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
  P  P0  1  0.425  0.425  0.703  1.0
  P  P1  1  0.703  0.425  0.425  1.0
  P  P2  1  0.425  0.703  0.425  1.0
  S  S3  1  0.133  0.133  0.745  1.0
  S  S4  1  0.133  0.745  0.133  1.0
  S  S5  1  0.009  0.607  0.466  1.0
  S  S6  1  0.745  0.133  0.133  1.0
  S  S7  1  0.466  0.009  0.607  1.0
  S  S8  1  0.009  0.466  0.607  1.0
  S  S9  1  0.607  0.009  0.466  1.0
  S  S10  1  0.607  0.466  0.009  1.0
  S  S11  1  0.466  0.607  0.009  1.0
  N  N12  1  0.805  0.534  0.394  1.0
  N  N13  1  0.805  0.394  0.534  1.0
  N  N14  1  0.674  0.173  0.674  1.0
  N  N15  1  0.813  0.318  0.182  1.0
  N  N16  1  0.394  0.805  0.534  1.0
  N  N17  1  0.182  0.318  0.813  1.0
  N  N18  1  0.674  0.674  0.173  1.0
  N  N19  1  0.318  0.813  0.182  1.0
  N  N20  1  0.534  0.394  0.805  1.0
  N  N21  1  0.318  0.182  0.813  1.0
  N  N22  1  0.534  0.805  0.394  1.0
  N  N23  1  0.182  0.813  0.318  1.0
  N  N24  1  0.394  0.534  0.805  1.0
  N  N25  1  0.813  0.182  0.318  1.0
  N  N26  1  0.173  0.674  0.674  1.0
  F  F27  1  0.748  0.593  0.593  1.0
  F  F28  1  0.401  0.169  0.169  1.0
  F  F29  1  0.593  0.593  0.748  1.0
  F  F30  1  0.169  0.169  0.401  1.0
  F  F31  1  0.169  0.401  0.169  1.0
  F  F32  1  0.593  0.748  0.593  1.0
[/CIF]
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