U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La4GaSi3 by Materials Project
Abstract
La4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.15 Å) and two longer (3.27 Å) La–Si bond lengths. In the second La+2.50+ site, La+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LaSi5 trigonal bipyramids. There are four shorter (3.15 Å) and one longer (3.29 Å) La–Si bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are one shorter (3.31 Å) and two longer (3.33 Å) La–Si bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.31 Å. Ga2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4-more »
- Publication Date:
- Other Number(s):
- mp-1225557
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ga-La-Si; La4GaSi3; crystal structure
- OSTI Identifier:
- 1656341
- DOI:
- https://doi.org/10.17188/1656341
Citation Formats
Materials Data on La4GaSi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1656341.
Materials Data on La4GaSi3 by Materials Project. United States. doi:https://doi.org/10.17188/1656341
2020.
"Materials Data on La4GaSi3 by Materials Project". United States. doi:https://doi.org/10.17188/1656341. https://www.osti.gov/servlets/purl/1656341. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1656341,
title = {Materials Data on La4GaSi3 by Materials Project},
abstractNote = {La4GaSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.15 Å) and two longer (3.27 Å) La–Si bond lengths. In the second La+2.50+ site, La+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LaSi5 trigonal bipyramids. There are four shorter (3.15 Å) and one longer (3.29 Å) La–Si bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are one shorter (3.31 Å) and two longer (3.33 Å) La–Si bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.31 Å. Ga2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Ga2+ atoms.},
doi = {10.17188/1656341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}