Materials Data on CaLaI5 by Materials Project
Abstract
CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.07–3.41 Å. La3+ is bonded to six I1- atoms to form edge-sharing LaI6 octahedra. There are a spread of La–I bond distances ranging from 3.16–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom.
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1301087
- Report Number(s):
- mp-772170
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; CaLaI5; Ca-I-La
Citation Formats
The Materials Project. Materials Data on CaLaI5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301087.
The Materials Project. Materials Data on CaLaI5 by Materials Project. United States. https://doi.org/10.17188/1301087
The Materials Project. 2020.
"Materials Data on CaLaI5 by Materials Project". United States. https://doi.org/10.17188/1301087. https://www.osti.gov/servlets/purl/1301087.
@article{osti_1301087,
title = {Materials Data on CaLaI5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaLaI5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaLaI5 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.07–3.41 Å. La3+ is bonded to six I1- atoms to form edge-sharing LaI6 octahedra. There are a spread of La–I bond distances ranging from 3.16–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one La3+ atom.},
doi = {10.17188/1301087},
url = {https://www.osti.gov/biblio/1301087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}