DOI: 10.17188/1732787
title: Materials Data on Ni5Se4(ClO6)2 by Materials Project

description: Ni5(SeO3)4Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form distorted NiClO5 octahedra that share corners with two NiClO5 octahedra, an edgeedge with one NiClO5 octahedra, and a faceface with one NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. The Ni–Cl bond length is 2.70 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted corner and face-sharing NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 34–68°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.35 Å) and one longer (2.52 Å) Ni–Cl bond lengths. In the third Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form a mixture of corner and edge-sharing NiClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. The Ni–Cl bond length is 2.41 Å. In the fourth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the fifth Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form distorted NiClO5 octahedra that share corners with three NiCl2O4 octahedra and edges with three NiClO5 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ni–O bond distances ranging from 2.05–2.31 Å. The Ni–Cl bond length is 2.41 Å. There are four inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni+3.60+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.60+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+3.60+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded to three Ni+3.60+ and one Se2+ atom to form distorted edge-sharing ONi3Se trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ni+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ni+3.60+ atoms.