The material structure described by KCaNi2H3(SeO5)2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 trigonal pyramids, corners with two equivalent Se(2)O4 trigonal pyramids, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 trigonal pyramids, corners with two equivalent Se(2)O4 trigonal pyramids, and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a linear geometry to one O(7) and one O(8) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(1), one O(3), one O(4), and one O(9) atom to form SeO4 trigonal pyramids that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. In the second Se site, Se(2) is bonded to one O(10), one O(2), one O(5), and one O(6) atom to form SeO4 trigonal pyramids that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-67°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ca(1), and one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ca(1), and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ni(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one K(1), one Ni(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Ni(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ni(1), and one Se(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one H(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ni(1), one Ni(2), one H(2), and one H(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Se(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaNi2H3(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.774
_cell_length_b   5.777
_cell_length_c   8.762
_cell_angle_alpha   69.992
_cell_angle_beta   69.931
_cell_angle_gamma   71.916
_symmetry_Int_Tables_number   1
_cell_volume   251.696
_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
  K  K0  1  0.688  0.318  0.498  1.0
  Ca  Ca1  1  0.198  0.790  0.503  1.0
  Ni  Ni2  1  0.961  0.504  0.001  1.0
  Ni  Ni3  1  0.496  0.023  0.999  1.0
  H  H4  1  0.648  0.688  0.814  1.0
  H  H5  1  0.321  0.333  0.190  1.0
  H  H6  1  0.450  0.520  0.008  1.0
  Se  Se7  1  0.937  0.923  0.218  1.0
  Se  Se8  1  0.074  0.059  0.783  1.0
  O  O9  1  0.830  0.801  0.436  1.0
  O  O10  1  0.195  0.164  0.566  1.0
  O  O11  1  0.268  0.893  0.227  1.0
  O  O12  1  0.792  0.238  0.199  1.0
  O  O13  1  0.757  0.197  0.802  1.0
  O  O14  1  0.118  0.724  0.779  1.0
  O  O15  1  0.609  0.677  0.933  1.0
  O  O16  1  0.321  0.386  0.071  1.0
  O  O17  1  0.764  0.783  0.143  1.0
  O  O18  1  0.209  0.232  0.860  1.0
[/CIF]
.
The material structure described by KCaNi2H3(SeO5)2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 trigonal pyramids, corners with two equivalent Se(2)O4 trigonal pyramids, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 trigonal pyramids, corners with two equivalent Se(2)O4 trigonal pyramids, and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(8) atom. In the third H site, H(3) is bonded in a linear geometry to one O(7) and one O(8) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(1), one O(3), one O(4), and one O(9) atom to form SeO4 trigonal pyramids that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. In the second Se site, Se(2) is bonded to one O(10), one O(2), one O(5), and one O(6) atom to form SeO4 trigonal pyramids that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-67°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ca(1), and one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ca(1), and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ni(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one K(1), one Ni(1), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Ni(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ni(1), and one Se(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one H(1), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Ni(1), one Ni(2), one H(2), and one H(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Se(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaNi2H3(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.774
_cell_length_b   5.777
_cell_length_c   8.762
_cell_angle_alpha   69.992
_cell_angle_beta   69.931
_cell_angle_gamma   71.916
_symmetry_Int_Tables_number   1
_cell_volume   251.696
_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
  K  K0  1  0.688  0.318  0.498  1.0
  Ca  Ca1  1  0.198  0.790  0.503  1.0
  Ni  Ni2  1  0.961  0.504  0.001  1.0
  Ni  Ni3  1  0.496  0.023  0.999  1.0
  H  H4  1  0.648  0.688  0.814  1.0
  H  H5  1  0.321  0.333  0.190  1.0
  H  H6  1  0.450  0.520  0.008  1.0
  Se  Se7  1  0.937  0.923  0.218  1.0
  Se  Se8  1  0.074  0.059  0.783  1.0
  O  O9  1  0.830  0.801  0.436  1.0
  O  O10  1  0.195  0.164  0.566  1.0
  O  O11  1  0.268  0.893  0.227  1.0
  O  O12  1  0.792  0.238  0.199  1.0
  O  O13  1  0.757  0.197  0.802  1.0
  O  O14  1  0.118  0.724  0.779  1.0
  O  O15  1  0.609  0.677  0.933  1.0
  O  O16  1  0.321  0.386  0.071  1.0
  O  O17  1  0.764  0.783  0.143  1.0
  O  O18  1  0.209  0.232  0.860  1.0
[/CIF]
.