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Title: 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 to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-770473
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaLaI5; Ca-I-La
OSTI Identifier:
1299794
DOI:
10.17188/1299794

Citation Formats

The Materials Project. Materials Data on CaLaI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299794.
The Materials Project. Materials Data on CaLaI5 by Materials Project. United States. doi:10.17188/1299794.
The Materials Project. 2020. "Materials Data on CaLaI5 by Materials Project". United States. doi:10.17188/1299794. https://www.osti.gov/servlets/purl/1299794. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1299794,
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 to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.16–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent La3+ atoms.},
doi = {10.17188/1299794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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