The material described by SnPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Sn site, Sn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-50°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sn(1), one Sn(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sn(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sn(2) and one P(1) atom. is represented by the CIF file [CIF]
data_SnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   7.625
_cell_length_c   5.359
_cell_angle_alpha   108.598
_cell_angle_beta   98.671
_cell_angle_gamma   106.657
_symmetry_Int_Tables_number   1
_cell_volume   191.586
_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
  Sn  Sn0  1  0.000  0.500  0.000  1.0
  Sn  Sn1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.333  0.238  0.668  1.0
  P  P3  1  0.667  0.762  0.332  1.0
  H  H4  1  0.969  0.314  0.336  1.0
  H  H5  1  0.031  0.686  0.664  1.0
  O  O6  1  0.078  0.735  0.867  1.0
  O  O7  1  0.125  0.349  0.674  1.0
  O  O8  1  0.379  0.612  0.264  1.0
  O  O9  1  0.260  0.083  0.376  1.0
  O  O10  1  0.318  0.139  0.877  1.0
  O  O11  1  0.682  0.861  0.123  1.0
  O  O12  1  0.740  0.917  0.624  1.0
  O  O13  1  0.621  0.388  0.736  1.0
  O  O14  1  0.875  0.651  0.326  1.0
  O  O15  1  0.922  0.265  0.133  1.0
[/CIF]
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The material described by SnPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Sn site, Sn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-50°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sn(1), one Sn(2), and one H(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sn(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sn(2) and one P(1) atom. is represented by the CIF file [CIF]
data_SnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   7.625
_cell_length_c   5.359
_cell_angle_alpha   108.598
_cell_angle_beta   98.671
_cell_angle_gamma   106.657
_symmetry_Int_Tables_number   1
_cell_volume   191.586
_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
  Sn  Sn0  1  0.000  0.500  0.000  1.0
  Sn  Sn1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.333  0.238  0.668  1.0
  P  P3  1  0.667  0.762  0.332  1.0
  H  H4  1  0.969  0.314  0.336  1.0
  H  H5  1  0.031  0.686  0.664  1.0
  O  O6  1  0.078  0.735  0.867  1.0
  O  O7  1  0.125  0.349  0.674  1.0
  O  O8  1  0.379  0.612  0.264  1.0
  O  O9  1  0.260  0.083  0.376  1.0
  O  O10  1  0.318  0.139  0.877  1.0
  O  O11  1  0.682  0.861  0.123  1.0
  O  O12  1  0.740  0.917  0.624  1.0
  O  O13  1  0.621  0.388  0.736  1.0
  O  O14  1  0.875  0.651  0.326  1.0
  O  O15  1  0.922  0.265  0.133  1.0
[/CIF]
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