Materials Data on Ni5H2Se6(ClO4)4 by Materials Project
Ni5H2Se6(O4Cl)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to four O2- and two Cl1- atoms to form edge-sharing NiCl2O4 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. There are one shorter (2.36 Å) and one longer (2.45 Å) Ni–Cl bond lengths. In the second Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. The Ni–Cl bond length is 2.39 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. There are two shorter (2.04 Å) and two longer (2.22 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.45 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.80 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.80+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+2.80+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+3.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ni+2.80+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ni+2.80+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1722521
- Report Number(s):
- mp-1195170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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