Materials Data on NiH6(NCl)2 by Materials Project
NiH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NiH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing NiN2Cl4 octahedra. Both Ni–N bond lengths are 2.04 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ni2+ 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:
- 1667029
- Report Number(s):
- mp-1220093
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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