Materials Data on GaH12N3(OF2)3 by Materials Project
GaN2H8(OF3)2GaN4H16(O2F3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one GaN2H8(OF3)2 ribbon oriented in the (0, 1, 0) direction and one GaN4H16(O2F3)2 ribbon oriented in the (-1, 1, 0) direction. In the GaN2H8(OF3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Ga–F bond length. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. The N–O bond length is 1.41 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.42 Å. O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the GaN4H16(O2F3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.95 Å) Ga–F bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. The N–O bond length is 1.41 Å. In the second N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and one H1+ 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:
- 1287713
- Report Number(s):
- mp-733840
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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