The material structure described by KNi2H3(SeO5)2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, 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(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form SeO4 tetrahedra 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 49-54°. In the second Se site, Se(2) is bonded to one O(10), one O(2), one O(6), and one O(9) atom to form SeO4 tetrahedra 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 51-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one K(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one K(1) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Ni(1), one Ni(2), one H(1), and one H(3) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), one Ni(2), and one Se(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), one Ni(2), and one Se(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(2), and one Se(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(1), and one Se(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(2), and one Se(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(1), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNi2H3(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.593
_cell_length_c   7.826
_cell_angle_alpha   70.850
_cell_angle_beta   70.883
_cell_angle_gamma   70.934
_symmetry_Int_Tables_number   1
_cell_volume   211.774
_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
  H  H0  1  0.320  0.320  0.210  1.0
  H  H1  1  0.688  0.687  0.784  1.0
  H  H2  1  0.522  0.521  0.986  1.0
  K  K3  1  0.501  0.501  0.498  1.0
  Ni  Ni4  1  0.500  0.007  0.001  1.0
  Ni  Ni5  1  0.007  0.500  0.001  1.0
  O  O6  1  0.201  0.201  0.497  1.0
  O  O7  1  0.801  0.802  0.502  1.0
  O  O8  1  0.354  0.353  0.074  1.0
  O  O9  1  0.654  0.653  0.920  1.0
  O  O10  1  0.194  0.195  0.850  1.0
  O  O11  1  0.808  0.808  0.149  1.0
  O  O12  1  0.181  0.754  0.773  1.0
  O  O13  1  0.753  0.182  0.773  1.0
  O  O14  1  0.822  0.249  0.226  1.0
  O  O15  1  0.249  0.821  0.226  1.0
  Se  Se16  1  0.080  0.081  0.720  1.0
  Se  Se17  1  0.922  0.922  0.279  1.0
[/CIF]
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The material structure described by KNi2H3(SeO5)2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, 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(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form SeO4 tetrahedra 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 49-54°. In the second Se site, Se(2) is bonded to one O(10), one O(2), one O(6), and one O(9) atom to form SeO4 tetrahedra 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 51-55°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one K(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one K(1) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Ni(1), one Ni(2), one H(1), and one H(3) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), one Ni(2), and one Se(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Ni(1), one Ni(2), and one Se(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(2), and one Se(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(1), and one Se(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(2), and one Se(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one K(1), one Ni(1), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNi2H3(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.592
_cell_length_b   5.593
_cell_length_c   7.826
_cell_angle_alpha   70.850
_cell_angle_beta   70.883
_cell_angle_gamma   70.934
_symmetry_Int_Tables_number   1
_cell_volume   211.774
_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
  H  H0  1  0.320  0.320  0.210  1.0
  H  H1  1  0.688  0.687  0.784  1.0
  H  H2  1  0.522  0.521  0.986  1.0
  K  K3  1  0.501  0.501  0.498  1.0
  Ni  Ni4  1  0.500  0.007  0.001  1.0
  Ni  Ni5  1  0.007  0.500  0.001  1.0
  O  O6  1  0.201  0.201  0.497  1.0
  O  O7  1  0.801  0.802  0.502  1.0
  O  O8  1  0.354  0.353  0.074  1.0
  O  O9  1  0.654  0.653  0.920  1.0
  O  O10  1  0.194  0.195  0.850  1.0
  O  O11  1  0.808  0.808  0.149  1.0
  O  O12  1  0.181  0.754  0.773  1.0
  O  O13  1  0.753  0.182  0.773  1.0
  O  O14  1  0.822  0.249  0.226  1.0
  O  O15  1  0.249  0.821  0.226  1.0
  Se  Se16  1  0.080  0.081  0.720  1.0
  Se  Se17  1  0.922  0.922  0.279  1.0
[/CIF]
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