The material described by Ca2VP3H4O13 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), two equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent H(2) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one P(2), and one H(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Ca2VP3H4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.601
_cell_length_b   8.786
_cell_length_c   9.291
_cell_angle_alpha   79.962
_cell_angle_beta   66.237
_cell_angle_gamma   64.369
_symmetry_Int_Tables_number   1
_cell_volume   511.984
_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
  Ca  Ca0  1  0.222  0.017  0.562  1.0
  Ca  Ca1  1  0.761  0.017  0.938  1.0
  Ca  Ca2  1  0.778  0.983  0.438  1.0
  Ca  Ca3  1  0.239  0.983  0.062  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.603  0.795  0.750  1.0
  P  P7  1  0.397  0.205  0.250  1.0
  P  P8  1  0.683  0.301  0.652  1.0
  P  P9  1  0.016  0.301  0.848  1.0
  P  P10  1  0.317  0.699  0.348  1.0
  P  P11  1  0.984  0.699  0.152  1.0
  H  H12  1  0.410  0.381  0.572  1.0
  H  H13  1  0.208  0.381  0.928  1.0
  H  H14  1  0.590  0.619  0.428  1.0
  H  H15  1  0.792  0.619  0.072  1.0
  H  H16  1  0.053  0.734  0.714  1.0
  H  H17  1  0.214  0.734  0.786  1.0
  H  H18  1  0.947  0.266  0.286  1.0
  H  H19  1  0.786  0.266  0.214  1.0
  O  O20  1  0.468  0.691  0.843  1.0
  O  O21  1  0.841  0.691  0.657  1.0
  O  O22  1  0.532  0.309  0.157  1.0
  O  O23  1  0.159  0.309  0.343  1.0
  O  O24  1  0.510  0.906  0.630  1.0
  O  O25  1  0.584  0.906  0.870  1.0
  O  O26  1  0.490  0.094  0.370  1.0
  O  O27  1  0.416  0.094  0.130  1.0
  O  O28  1  0.857  0.122  0.622  1.0
  O  O29  1  0.021  0.122  0.878  1.0
  O  O30  1  0.143  0.878  0.378  1.0
  O  O31  1  0.979  0.878  0.122  1.0
  O  O32  1  0.743  0.444  0.554  1.0
  O  O33  1  0.813  0.444  0.946  1.0
  O  O34  1  0.257  0.556  0.446  1.0
  O  O35  1  0.187  0.556  0.054  1.0
  O  O36  1  0.581  0.334  0.832  1.0
  O  O37  1  0.085  0.334  0.668  1.0
  O  O38  1  0.419  0.666  0.168  1.0
  O  O39  1  0.915  0.666  0.332  1.0
  O  O40  1  0.525  0.281  0.591  1.0
  O  O41  1  0.194  0.281  0.909  1.0
  O  O42  1  0.475  0.719  0.409  1.0
  O  O43  1  0.806  0.719  0.091  1.0
  O  O44  1  0.097  0.805  0.750  1.0
  O  O45  1  0.903  0.195  0.250  1.0
[/CIF]
.
The material described by Ca2VP3H4O13 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), two equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent H(2) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one P(2), and one H(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Ca2VP3H4O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.601
_cell_length_b   8.786
_cell_length_c   9.291
_cell_angle_alpha   79.962
_cell_angle_beta   66.237
_cell_angle_gamma   64.369
_symmetry_Int_Tables_number   1
_cell_volume   511.984
_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
  Ca  Ca0  1  0.222  0.017  0.562  1.0
  Ca  Ca1  1  0.761  0.017  0.938  1.0
  Ca  Ca2  1  0.778  0.983  0.438  1.0
  Ca  Ca3  1  0.239  0.983  0.062  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  P  P6  1  0.603  0.795  0.750  1.0
  P  P7  1  0.397  0.205  0.250  1.0
  P  P8  1  0.683  0.301  0.652  1.0
  P  P9  1  0.016  0.301  0.848  1.0
  P  P10  1  0.317  0.699  0.348  1.0
  P  P11  1  0.984  0.699  0.152  1.0
  H  H12  1  0.410  0.381  0.572  1.0
  H  H13  1  0.208  0.381  0.928  1.0
  H  H14  1  0.590  0.619  0.428  1.0
  H  H15  1  0.792  0.619  0.072  1.0
  H  H16  1  0.053  0.734  0.714  1.0
  H  H17  1  0.214  0.734  0.786  1.0
  H  H18  1  0.947  0.266  0.286  1.0
  H  H19  1  0.786  0.266  0.214  1.0
  O  O20  1  0.468  0.691  0.843  1.0
  O  O21  1  0.841  0.691  0.657  1.0
  O  O22  1  0.532  0.309  0.157  1.0
  O  O23  1  0.159  0.309  0.343  1.0
  O  O24  1  0.510  0.906  0.630  1.0
  O  O25  1  0.584  0.906  0.870  1.0
  O  O26  1  0.490  0.094  0.370  1.0
  O  O27  1  0.416  0.094  0.130  1.0
  O  O28  1  0.857  0.122  0.622  1.0
  O  O29  1  0.021  0.122  0.878  1.0
  O  O30  1  0.143  0.878  0.378  1.0
  O  O31  1  0.979  0.878  0.122  1.0
  O  O32  1  0.743  0.444  0.554  1.0
  O  O33  1  0.813  0.444  0.946  1.0
  O  O34  1  0.257  0.556  0.446  1.0
  O  O35  1  0.187  0.556  0.054  1.0
  O  O36  1  0.581  0.334  0.832  1.0
  O  O37  1  0.085  0.334  0.668  1.0
  O  O38  1  0.419  0.666  0.168  1.0
  O  O39  1  0.915  0.666  0.332  1.0
  O  O40  1  0.525  0.281  0.591  1.0
  O  O41  1  0.194  0.281  0.909  1.0
  O  O42  1  0.475  0.719  0.409  1.0
  O  O43  1  0.806  0.719  0.091  1.0
  O  O44  1  0.097  0.805  0.750  1.0
  O  O45  1  0.903  0.195  0.250  1.0
[/CIF]
.