Materials Data on NiH14C3NCl3O2 by Materials Project
(C3NH9)2(NiH3(OCl)2)2(H2)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules; four hydrogen molecules; four trimethylamine molecules; and two NiH3(OCl)2 ribbons oriented in the (1, 0, 0) direction. In each NiH3(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.02 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped 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:
- 1654154
- Report Number(s):
- mp-1180373
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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