Materials Data on InH5(NF)2 by Materials Project
InH5(NF)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InH5(NF)2 sheet oriented in the (-1, 0, 2) direction. In3+ is bonded to three N3- and three F1- atoms to form a mixture of distorted corner and edge-sharing InN3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–N bond distances ranging from 2.20–2.26 Å. There are a spread of In–F bond distances ranging from 2.14–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent In3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one In3+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1287726
- Report Number(s):
- mp-733932
- Country of Publication:
- United States
- Language:
- English
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