The compound described by Na4CuP6(H4O11)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(11), one O(6), one O(8), one O(9), and two equivalent O(1) atoms to form NaO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Na(1)O6 octahedra. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. Cu(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Na(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-59°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third P site, P(3) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(10) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(11) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one P(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(2), one P(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(2), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one P(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(1), and one H(2) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Na(1), one Na(2), one H(3), and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4CuP6(H4O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.185
_cell_length_b   8.013
_cell_length_c   8.429
_cell_angle_alpha   84.200
_cell_angle_beta   77.837
_cell_angle_gamma   81.969
_symmetry_Int_Tables_number   1
_cell_volume   468.449
_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
  Na  Na0  1  0.643  0.579  0.796  1.0
  Na  Na1  1  0.357  0.421  0.204  1.0
  Na  Na2  1  0.898  0.689  0.406  1.0
  Na  Na3  1  0.102  0.311  0.594  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.558  0.792  0.165  1.0
  P  P6  1  0.442  0.208  0.835  1.0
  P  P7  1  0.784  0.985  0.704  1.0
  P  P8  1  0.216  0.015  0.296  1.0
  P  P9  1  0.663  0.289  0.509  1.0
  P  P10  1  0.337  0.711  0.491  1.0
  H  H11  1  0.768  0.212  0.184  1.0
  H  H12  1  0.232  0.788  0.816  1.0
  H  H13  1  0.742  0.247  0.001  1.0
  H  H14  1  0.258  0.753  0.999  1.0
  H  H15  1  0.031  0.589  0.815  1.0
  H  H16  1  0.969  0.411  0.185  1.0
  H  H17  1  0.961  0.600  0.112  1.0
  H  H18  1  0.039  0.400  0.888  1.0
  O  O19  1  0.532  0.318  0.926  1.0
  O  O20  1  0.468  0.682  0.074  1.0
  O  O21  1  0.764  0.816  0.107  1.0
  O  O22  1  0.236  0.184  0.893  1.0
  O  O23  1  0.570  0.025  0.815  1.0
  O  O24  1  0.430  0.975  0.185  1.0
  O  O25  1  0.538  0.719  0.356  1.0
  O  O26  1  0.462  0.281  0.644  1.0
  O  O27  1  0.928  0.058  0.778  1.0
  O  O28  1  0.072  0.942  0.222  1.0
  O  O29  1  0.816  0.803  0.669  1.0
  O  O30  1  0.184  0.197  0.331  1.0
  O  O31  1  0.767  0.097  0.536  1.0
  O  O32  1  0.233  0.903  0.464  1.0
  O  O33  1  0.778  0.413  0.554  1.0
  O  O34  1  0.222  0.587  0.446  1.0
  O  O35  1  0.615  0.304  0.344  1.0
  O  O36  1  0.385  0.696  0.656  1.0
  O  O37  1  0.841  0.210  0.069  1.0
  O  O38  1  0.159  0.790  0.931  1.0
  O  O39  1  0.973  0.484  0.820  1.0
  O  O40  1  0.027  0.516  0.180  1.0
[/CIF]
.
The compound described by Na4CuP6(H4O11)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(11), one O(6), one O(8), one O(9), and two equivalent O(1) atoms to form NaO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Na(1)O6 octahedra. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. Cu(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Na(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-59°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third P site, P(3) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(10) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(11) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one P(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(2), one P(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(2), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one P(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one H(1), and one H(2) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Na(1), one Na(2), one H(3), and one H(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4CuP6(H4O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.185
_cell_length_b   8.013
_cell_length_c   8.429
_cell_angle_alpha   84.200
_cell_angle_beta   77.837
_cell_angle_gamma   81.969
_symmetry_Int_Tables_number   1
_cell_volume   468.449
_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
  Na  Na0  1  0.643  0.579  0.796  1.0
  Na  Na1  1  0.357  0.421  0.204  1.0
  Na  Na2  1  0.898  0.689  0.406  1.0
  Na  Na3  1  0.102  0.311  0.594  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.558  0.792  0.165  1.0
  P  P6  1  0.442  0.208  0.835  1.0
  P  P7  1  0.784  0.985  0.704  1.0
  P  P8  1  0.216  0.015  0.296  1.0
  P  P9  1  0.663  0.289  0.509  1.0
  P  P10  1  0.337  0.711  0.491  1.0
  H  H11  1  0.768  0.212  0.184  1.0
  H  H12  1  0.232  0.788  0.816  1.0
  H  H13  1  0.742  0.247  0.001  1.0
  H  H14  1  0.258  0.753  0.999  1.0
  H  H15  1  0.031  0.589  0.815  1.0
  H  H16  1  0.969  0.411  0.185  1.0
  H  H17  1  0.961  0.600  0.112  1.0
  H  H18  1  0.039  0.400  0.888  1.0
  O  O19  1  0.532  0.318  0.926  1.0
  O  O20  1  0.468  0.682  0.074  1.0
  O  O21  1  0.764  0.816  0.107  1.0
  O  O22  1  0.236  0.184  0.893  1.0
  O  O23  1  0.570  0.025  0.815  1.0
  O  O24  1  0.430  0.975  0.185  1.0
  O  O25  1  0.538  0.719  0.356  1.0
  O  O26  1  0.462  0.281  0.644  1.0
  O  O27  1  0.928  0.058  0.778  1.0
  O  O28  1  0.072  0.942  0.222  1.0
  O  O29  1  0.816  0.803  0.669  1.0
  O  O30  1  0.184  0.197  0.331  1.0
  O  O31  1  0.767  0.097  0.536  1.0
  O  O32  1  0.233  0.903  0.464  1.0
  O  O33  1  0.778  0.413  0.554  1.0
  O  O34  1  0.222  0.587  0.446  1.0
  O  O35  1  0.615  0.304  0.344  1.0
  O  O36  1  0.385  0.696  0.656  1.0
  O  O37  1  0.841  0.210  0.069  1.0
  O  O38  1  0.159  0.790  0.931  1.0
  O  O39  1  0.973  0.484  0.820  1.0
  O  O40  1  0.027  0.516  0.180  1.0
[/CIF]
.