Materials Data on GaH7(NF2)2 by Materials Project
GaNH3F4NH4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two GaNH3F4 ribbons oriented in the (0, 0, 1) direction. In each GaNH3F4 ribbon, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. Both Ga–N bond lengths are 2.05 Å. There is two shorter (1.89 Å) and two longer (2.04 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.93 Å) and two longer (1.97 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 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 single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ 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:
- 1291689
- Report Number(s):
- mp-760697
- Country of Publication:
- United States
- Language:
- English
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