The material described by KVP2S7 crystallizes in the monoclinic C2 space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. V(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form VS6 octahedra that share corners with two equivalent P(1)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share  a cornercorner with one V(1)S6 octahedra,  a cornercorner with one P(1)S4 tetrahedra, and  an edgeedge with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent K(1) and two equivalent P(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one K(1), one V(1), and one P(1) atom. In the third S site, S(3) is bonded in a distorted L-shaped geometry to one K(1), one V(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted L-shaped geometry to one K(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_KVP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.536
_cell_length_b   6.536
_cell_length_c   6.624
_cell_angle_alpha   84.667
_cell_angle_beta   84.667
_cell_angle_gamma   97.000
_symmetry_Int_Tables_number   1
_cell_volume   278.092
_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
  K  K0  1  0.112  0.888  0.500  1.0
  V  V1  1  0.498  0.502  0.000  1.0
  P  P2  1  0.052  0.349  0.919  1.0
  P  P3  1  0.651  0.948  0.081  1.0
  S  S4  1  0.982  0.018  0.000  1.0
  S  S5  1  0.537  0.181  0.217  1.0
  S  S6  1  0.312  0.368  0.722  1.0
  S  S7  1  0.632  0.688  0.278  1.0
  S  S8  1  0.152  0.474  0.170  1.0
  S  S9  1  0.526  0.848  0.830  1.0
  S  S10  1  0.819  0.463  0.783  1.0
[/CIF]
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The material described by KVP2S7 crystallizes in the monoclinic C2 space group. K(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. V(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form VS6 octahedra that share corners with two equivalent P(1)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form PS4 tetrahedra that share  a cornercorner with one V(1)S6 octahedra,  a cornercorner with one P(1)S4 tetrahedra, and  an edgeedge with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent K(1) and two equivalent P(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one K(1), one V(1), and one P(1) atom. In the third S site, S(3) is bonded in a distorted L-shaped geometry to one K(1), one V(1), and one P(1) atom. In the fourth S site, S(4) is bonded in a distorted L-shaped geometry to one K(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_KVP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.536
_cell_length_b   6.536
_cell_length_c   6.624
_cell_angle_alpha   84.667
_cell_angle_beta   84.667
_cell_angle_gamma   97.000
_symmetry_Int_Tables_number   1
_cell_volume   278.092
_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
  K  K0  1  0.112  0.888  0.500  1.0
  V  V1  1  0.498  0.502  0.000  1.0
  P  P2  1  0.052  0.349  0.919  1.0
  P  P3  1  0.651  0.948  0.081  1.0
  S  S4  1  0.982  0.018  0.000  1.0
  S  S5  1  0.537  0.181  0.217  1.0
  S  S6  1  0.312  0.368  0.722  1.0
  S  S7  1  0.632  0.688  0.278  1.0
  S  S8  1  0.152  0.474  0.170  1.0
  S  S9  1  0.526  0.848  0.830  1.0
  S  S10  1  0.819  0.463  0.783  1.0
[/CIF]
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