The material structure described by K2VCPO7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the third K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the fourth K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2); one O(3); one O(4); one O(5); and two O(6,6) atoms to form VO6 octahedra that share corners with four P(1,1)O4 tetrahedra. In the second V site, V(1) is bonded to one O(2); one O(3); one O(4); one O(5); and two O(6,6) atoms to form VO6 octahedra that share corners with four P(1,1)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(1), one O(2), and one O(3) atom. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4); one O(5); and two O(6,6) atoms to form PO4 tetrahedra that share corners with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second P site, P(1) is bonded to one O(4); one O(5); and two O(6,6) atoms to form PO4 tetrahedra that share corners with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two K(1,1) and one C(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two K(1,1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two K(1,1); one V(1); and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two K(1,1); one V(1); and one C(1) atom. In the fifth O site, O(3) is bonded in a distorted tetrahedral geometry to two K(1,1); one V(1); and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two K(1,1); one V(1); and one P(1) atom. In the seventh O site, O(5) is bonded in a distorted bent 150 degrees geometry to two K(1,1); one V(1); and one P(1) atom. In the eighth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two K(1,1); one V(1); and one P(1) atom. In the ninth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. In the tenth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. In the eleventh O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. In the twelfth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   6.729
_cell_length_c   9.792
_cell_angle_alpha   90.004
_cell_angle_beta   89.862
_cell_angle_gamma   90.015
_symmetry_Int_Tables_number   1
_cell_volume   371.443
_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  0.270  0.250  0.896  1.0
  C  C1  1  0.731  0.750  0.104  1.0
  K  K2  1  0.754  0.522  0.763  1.0
  K  K3  1  0.754  0.978  0.763  1.0
  K  K4  1  0.245  0.478  0.237  1.0
  K  K5  1  0.246  0.022  0.237  1.0
  O  O6  1  0.709  0.750  0.977  1.0
  O  O7  1  0.292  0.250  0.022  1.0
  O  O8  1  0.064  0.250  0.831  1.0
  O  O9  1  0.936  0.751  0.169  1.0
  O  O10  1  0.450  0.250  0.808  1.0
  O  O11  1  0.550  0.749  0.191  1.0
  O  O12  1  0.890  0.250  0.558  1.0
  O  O13  1  0.109  0.750  0.442  1.0
  O  O14  1  0.544  0.751  0.522  1.0
  O  O15  1  0.456  0.250  0.478  1.0
  O  O16  1  0.232  0.939  0.655  1.0
  O  O17  1  0.233  0.561  0.655  1.0
  O  O18  1  0.768  0.439  0.345  1.0
  O  O19  1  0.767  0.061  0.345  1.0
  P  P20  1  0.278  0.750  0.567  1.0
  P  P21  1  0.722  0.250  0.433  1.0
  V  V22  1  0.226  0.250  0.642  1.0
  V  V23  1  0.774  0.750  0.358  1.0
[/CIF]
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The material structure described by K2VCPO7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the third K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the fourth K site, K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2); one O(3); one O(4); one O(5); and two O(6,6) atoms to form VO6 octahedra that share corners with four P(1,1)O4 tetrahedra. In the second V site, V(1) is bonded to one O(2); one O(3); one O(4); one O(5); and two O(6,6) atoms to form VO6 octahedra that share corners with four P(1,1)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(1), one O(2), and one O(3) atom. In the second C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4); one O(5); and two O(6,6) atoms to form PO4 tetrahedra that share corners with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second P site, P(1) is bonded to one O(4); one O(5); and two O(6,6) atoms to form PO4 tetrahedra that share corners with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two K(1,1) and one C(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two K(1,1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two K(1,1); one V(1); and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two K(1,1); one V(1); and one C(1) atom. In the fifth O site, O(3) is bonded in a distorted tetrahedral geometry to two K(1,1); one V(1); and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two K(1,1); one V(1); and one P(1) atom. In the seventh O site, O(5) is bonded in a distorted bent 150 degrees geometry to two K(1,1); one V(1); and one P(1) atom. In the eighth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two K(1,1); one V(1); and one P(1) atom. In the ninth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. In the tenth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. In the eleventh O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. In the twelfth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent K(1), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   6.729
_cell_length_c   9.792
_cell_angle_alpha   90.004
_cell_angle_beta   89.862
_cell_angle_gamma   90.015
_symmetry_Int_Tables_number   1
_cell_volume   371.443
_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  0.270  0.250  0.896  1.0
  C  C1  1  0.731  0.750  0.104  1.0
  K  K2  1  0.754  0.522  0.763  1.0
  K  K3  1  0.754  0.978  0.763  1.0
  K  K4  1  0.245  0.478  0.237  1.0
  K  K5  1  0.246  0.022  0.237  1.0
  O  O6  1  0.709  0.750  0.977  1.0
  O  O7  1  0.292  0.250  0.022  1.0
  O  O8  1  0.064  0.250  0.831  1.0
  O  O9  1  0.936  0.751  0.169  1.0
  O  O10  1  0.450  0.250  0.808  1.0
  O  O11  1  0.550  0.749  0.191  1.0
  O  O12  1  0.890  0.250  0.558  1.0
  O  O13  1  0.109  0.750  0.442  1.0
  O  O14  1  0.544  0.751  0.522  1.0
  O  O15  1  0.456  0.250  0.478  1.0
  O  O16  1  0.232  0.939  0.655  1.0
  O  O17  1  0.233  0.561  0.655  1.0
  O  O18  1  0.768  0.439  0.345  1.0
  O  O19  1  0.767  0.061  0.345  1.0
  P  P20  1  0.278  0.750  0.567  1.0
  P  P21  1  0.722  0.250  0.433  1.0
  V  V22  1  0.226  0.250  0.642  1.0
  V  V23  1  0.774  0.750  0.358  1.0
[/CIF]
.