The material described by KNaV4H4O11 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(5) atoms. Na(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), and two equivalent O(2) atoms. 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(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one V(2), and two equivalent V(1) atoms to form distorted ONaV3 tetrahedra that share  a cornercorner with one O(1)NaV3 tetrahedra, corners with two equivalent O(2)NaV3 tetrahedra,  a cornercorner with one O(3)V4 trigonal pyramid,  an edgeedge with one O(1)NaV3 tetrahedra, edges with two equivalent O(2)NaV3 tetrahedra, and  an edgeedge with one O(3)V4 trigonal pyramid. In the second O site, O(2) is bonded to one Na(1), one V(1), and two equivalent V(2) atoms to form distorted ONaV3 tetrahedra that share  a cornercorner with one O(2)NaV3 tetrahedra, corners with two equivalent O(1)NaV3 tetrahedra,  a cornercorner with one O(3)V4 trigonal pyramid,  an edgeedge with one O(2)NaV3 tetrahedra, edges with two equivalent O(1)NaV3 tetrahedra, and  an edgeedge with one O(3)V4 trigonal pyramid. In the third O site, O(3) is bonded to two equivalent V(1) and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fourth O site, O(4) is bonded in a single-bond geometry to one K(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent K(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Na(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_KNaV4H4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.375
_cell_length_b   8.421
_cell_length_c   9.067
_cell_angle_alpha   90.102
_cell_angle_beta   62.495
_cell_angle_gamma   90.221
_symmetry_Int_Tables_number   1
_cell_volume   567.191
_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
  K  K0  1  0.512  0.750  0.975  1.0
  K  K1  1  0.488  0.250  0.025  1.0
  Na  Na2  1  0.847  0.750  0.305  1.0
  Na  Na3  1  0.153  0.250  0.695  1.0
  V  V4  1  0.999  0.344  0.416  1.0
  V  V5  1  0.585  0.156  0.416  1.0
  V  V6  1  0.001  0.656  0.584  1.0
  V  V7  1  0.415  0.844  0.584  1.0
  V  V8  1  0.800  0.038  0.592  1.0
  V  V9  1  0.608  0.462  0.592  1.0
  V  V10  1  0.200  0.962  0.408  1.0
  V  V11  1  0.392  0.538  0.408  1.0
  H  H12  1  0.870  0.821  0.975  1.0
  H  H13  1  0.155  0.679  0.975  1.0
  H  H14  1  0.130  0.179  0.025  1.0
  H  H15  1  0.845  0.321  0.025  1.0
  H  H16  1  0.770  0.965  0.096  1.0
  H  H17  1  0.134  0.535  0.096  1.0
  H  H18  1  0.230  0.035  0.904  1.0
  H  H19  1  0.866  0.465  0.904  1.0
  O  O20  1  0.142  0.460  0.504  1.0
  O  O21  1  0.354  0.040  0.504  1.0
  O  O22  1  0.858  0.540  0.496  1.0
  O  O23  1  0.646  0.960  0.496  1.0
  O  O24  1  0.036  0.145  0.509  1.0
  O  O25  1  0.455  0.355  0.509  1.0
  O  O26  1  0.964  0.855  0.491  1.0
  O  O27  1  0.545  0.645  0.491  1.0
  O  O28  1  0.744  0.250  0.511  1.0
  O  O29  1  0.256  0.750  0.489  1.0
  O  O30  1  0.102  0.338  0.209  1.0
  O  O31  1  0.689  0.162  0.209  1.0
  O  O32  1  0.898  0.662  0.791  1.0
  O  O33  1  0.311  0.838  0.791  1.0
  O  O34  1  0.695  0.025  0.797  1.0
  O  O35  1  0.508  0.475  0.797  1.0
  O  O36  1  0.305  0.975  0.203  1.0
  O  O37  1  0.492  0.525  0.203  1.0
  O  O38  1  0.795  0.850  0.091  1.0
  O  O39  1  0.114  0.650  0.091  1.0
  O  O40  1  0.205  0.150  0.909  1.0
  O  O41  1  0.886  0.350  0.909  1.0
[/CIF]
.
The material described by KNaV4H4O11 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(5) atoms. Na(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), and two equivalent O(2) atoms. 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(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one V(2), and two equivalent V(1) atoms to form distorted ONaV3 tetrahedra that share  a cornercorner with one O(1)NaV3 tetrahedra, corners with two equivalent O(2)NaV3 tetrahedra,  a cornercorner with one O(3)V4 trigonal pyramid,  an edgeedge with one O(1)NaV3 tetrahedra, edges with two equivalent O(2)NaV3 tetrahedra, and  an edgeedge with one O(3)V4 trigonal pyramid. In the second O site, O(2) is bonded to one Na(1), one V(1), and two equivalent V(2) atoms to form distorted ONaV3 tetrahedra that share  a cornercorner with one O(2)NaV3 tetrahedra, corners with two equivalent O(1)NaV3 tetrahedra,  a cornercorner with one O(3)V4 trigonal pyramid,  an edgeedge with one O(2)NaV3 tetrahedra, edges with two equivalent O(1)NaV3 tetrahedra, and  an edgeedge with one O(3)V4 trigonal pyramid. In the third O site, O(3) is bonded to two equivalent V(1) and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fourth O site, O(4) is bonded in a single-bond geometry to one K(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent K(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Na(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_KNaV4H4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.375
_cell_length_b   8.421
_cell_length_c   9.067
_cell_angle_alpha   90.102
_cell_angle_beta   62.495
_cell_angle_gamma   90.221
_symmetry_Int_Tables_number   1
_cell_volume   567.191
_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
  K  K0  1  0.512  0.750  0.975  1.0
  K  K1  1  0.488  0.250  0.025  1.0
  Na  Na2  1  0.847  0.750  0.305  1.0
  Na  Na3  1  0.153  0.250  0.695  1.0
  V  V4  1  0.999  0.344  0.416  1.0
  V  V5  1  0.585  0.156  0.416  1.0
  V  V6  1  0.001  0.656  0.584  1.0
  V  V7  1  0.415  0.844  0.584  1.0
  V  V8  1  0.800  0.038  0.592  1.0
  V  V9  1  0.608  0.462  0.592  1.0
  V  V10  1  0.200  0.962  0.408  1.0
  V  V11  1  0.392  0.538  0.408  1.0
  H  H12  1  0.870  0.821  0.975  1.0
  H  H13  1  0.155  0.679  0.975  1.0
  H  H14  1  0.130  0.179  0.025  1.0
  H  H15  1  0.845  0.321  0.025  1.0
  H  H16  1  0.770  0.965  0.096  1.0
  H  H17  1  0.134  0.535  0.096  1.0
  H  H18  1  0.230  0.035  0.904  1.0
  H  H19  1  0.866  0.465  0.904  1.0
  O  O20  1  0.142  0.460  0.504  1.0
  O  O21  1  0.354  0.040  0.504  1.0
  O  O22  1  0.858  0.540  0.496  1.0
  O  O23  1  0.646  0.960  0.496  1.0
  O  O24  1  0.036  0.145  0.509  1.0
  O  O25  1  0.455  0.355  0.509  1.0
  O  O26  1  0.964  0.855  0.491  1.0
  O  O27  1  0.545  0.645  0.491  1.0
  O  O28  1  0.744  0.250  0.511  1.0
  O  O29  1  0.256  0.750  0.489  1.0
  O  O30  1  0.102  0.338  0.209  1.0
  O  O31  1  0.689  0.162  0.209  1.0
  O  O32  1  0.898  0.662  0.791  1.0
  O  O33  1  0.311  0.838  0.791  1.0
  O  O34  1  0.695  0.025  0.797  1.0
  O  O35  1  0.508  0.475  0.797  1.0
  O  O36  1  0.305  0.975  0.203  1.0
  O  O37  1  0.492  0.525  0.203  1.0
  O  O38  1  0.795  0.850  0.091  1.0
  O  O39  1  0.114  0.650  0.091  1.0
  O  O40  1  0.205  0.150  0.909  1.0
  O  O41  1  0.886  0.350  0.909  1.0
[/CIF]
.