Materials Data on BaLaI5 by Materials Project
Abstract
BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–4.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–4.02 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.06–3.20 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.10–3.34 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772080
- 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; BaLaI5; Ba-I-La
- OSTI Identifier:
- 1301045
- DOI:
- https://doi.org/10.17188/1301045
Citation Formats
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301045.
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States. doi:https://doi.org/10.17188/1301045
The Materials Project. 2020.
"Materials Data on BaLaI5 by Materials Project". United States. doi:https://doi.org/10.17188/1301045. https://www.osti.gov/servlets/purl/1301045. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301045,
title = {Materials Data on BaLaI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–4.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–4.02 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six I1- atoms to form corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.06–3.20 Å. In the second La3+ site, La3+ is bonded to six I1- atoms to form distorted corner-sharing LaI6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of La–I bond distances ranging from 3.10–3.34 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and one La3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two La3+ atoms.},
doi = {10.17188/1301045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}