Materials Data on GaH19C8 by Materials Project
Abstract
GaC8H19 is Copper structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six GaC8H19 clusters. Ga3+ is bonded to two equivalent C+2.75- and two equivalent H1+ atoms to form corner-sharing GaH2C2 tetrahedra. Both Ga–C bond lengths are 2.05 Å. Both Ga–H bond lengths are 1.77 Å. There are four inequivalent C+2.75- sites. In the first C+2.75- site, C+2.75- is bonded to one Ga3+ and three C+2.75- atoms to form corner-sharing CGaC3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.54 Å) C–C bond length. In the second C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-605088
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; GaH19C8; C-Ga-H
- OSTI Identifier:
- 1277427
- DOI:
- https://doi.org/10.17188/1277427
Citation Formats
The Materials Project. Materials Data on GaH19C8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277427.
The Materials Project. Materials Data on GaH19C8 by Materials Project. United States. doi:https://doi.org/10.17188/1277427
The Materials Project. 2020.
"Materials Data on GaH19C8 by Materials Project". United States. doi:https://doi.org/10.17188/1277427. https://www.osti.gov/servlets/purl/1277427. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1277427,
title = {Materials Data on GaH19C8 by Materials Project},
author = {The Materials Project},
abstractNote = {GaC8H19 is Copper structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six GaC8H19 clusters. Ga3+ is bonded to two equivalent C+2.75- and two equivalent H1+ atoms to form corner-sharing GaH2C2 tetrahedra. Both Ga–C bond lengths are 2.05 Å. Both Ga–H bond lengths are 1.77 Å. There are four inequivalent C+2.75- sites. In the first C+2.75- site, C+2.75- is bonded to one Ga3+ and three C+2.75- atoms to form corner-sharing CGaC3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.54 Å) C–C bond length. In the second C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom.},
doi = {10.17188/1277427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}