The crystal structure described by KVCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(3), one O(5), and one O(9) atom. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(2), one O(4), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one K(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one K(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one K(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one K(2), one V(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one V(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one V(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one K(1), one V(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one K(2), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one K(1), one V(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one K(2), one V(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KVPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   6.279
_cell_length_c   10.374
_cell_angle_alpha   89.985
_cell_angle_beta   91.470
_cell_angle_gamma   89.974
_symmetry_Int_Tables_number   1
_cell_volume   349.901
_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
  C  C0  1  0.707  0.748  0.875  1.0
  C  C1  1  0.293  0.247  0.125  1.0
  K  K2  1  0.237  0.393  0.782  1.0
  K  K3  1  0.764  0.893  0.218  1.0
  O  O4  1  0.328  0.233  0.009  1.0
  O  O5  1  0.672  0.734  0.991  1.0
  O  O6  1  0.932  0.753  0.820  1.0
  O  O7  1  0.068  0.253  0.180  1.0
  O  O8  1  0.529  0.756  0.782  1.0
  O  O9  1  0.471  0.255  0.218  1.0
  O  O10  1  0.777  0.073  0.641  1.0
  O  O11  1  0.223  0.573  0.359  1.0
  O  O12  1  0.777  0.462  0.642  1.0
  O  O13  1  0.222  0.962  0.359  1.0
  O  O14  1  0.111  0.764  0.565  1.0
  O  O15  1  0.889  0.266  0.435  1.0
  O  O16  1  0.442  0.268  0.513  1.0
  O  O17  1  0.558  0.768  0.487  1.0
  P  P18  1  0.721  0.271  0.551  1.0
  P  P19  1  0.279  0.771  0.449  1.0
  V  V20  1  0.779  0.777  0.648  1.0
  V  V21  1  0.221  0.277  0.352  1.0
[/CIF]
.
The crystal structure described by KVCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(3), one O(5), and one O(9) atom. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(2), one O(4), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(14), one O(3), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(14), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one K(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one K(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one K(1), one V(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one K(2), one V(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one V(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one V(2), and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one K(1), one V(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one K(2), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one K(1), one V(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one K(2), one V(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KVPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   6.279
_cell_length_c   10.374
_cell_angle_alpha   89.985
_cell_angle_beta   91.470
_cell_angle_gamma   89.974
_symmetry_Int_Tables_number   1
_cell_volume   349.901
_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
  C  C0  1  0.707  0.748  0.875  1.0
  C  C1  1  0.293  0.247  0.125  1.0
  K  K2  1  0.237  0.393  0.782  1.0
  K  K3  1  0.764  0.893  0.218  1.0
  O  O4  1  0.328  0.233  0.009  1.0
  O  O5  1  0.672  0.734  0.991  1.0
  O  O6  1  0.932  0.753  0.820  1.0
  O  O7  1  0.068  0.253  0.180  1.0
  O  O8  1  0.529  0.756  0.782  1.0
  O  O9  1  0.471  0.255  0.218  1.0
  O  O10  1  0.777  0.073  0.641  1.0
  O  O11  1  0.223  0.573  0.359  1.0
  O  O12  1  0.777  0.462  0.642  1.0
  O  O13  1  0.222  0.962  0.359  1.0
  O  O14  1  0.111  0.764  0.565  1.0
  O  O15  1  0.889  0.266  0.435  1.0
  O  O16  1  0.442  0.268  0.513  1.0
  O  O17  1  0.558  0.768  0.487  1.0
  P  P18  1  0.721  0.271  0.551  1.0
  P  P19  1  0.279  0.771  0.449  1.0
  V  V20  1  0.779  0.777  0.648  1.0
  V  V21  1  0.221  0.277  0.352  1.0
[/CIF]
.