Materials Data on GaH3NF3 by Materials Project
GaNH3F3 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of two GaNH3F3 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded to one N3- and five F1- atoms to form corner-sharing GaNF5 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. The Ga–N bond length is 1.98 Å. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.
- 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:
- 1280359
- Report Number(s):
- mp-643759
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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