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Title: Materials Data on LaMgI5 by Materials Project

Abstract

MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with two equivalent LaI6 octahedra and an edgeedge with one MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–I bond distances ranging from 2.75–2.77 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent LaI6 octahedra and corners with two equivalent MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of La–I bond distances ranging from 3.14–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shapedmore » geometry to two equivalent Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-772116
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; LaMgI5; I-La-Mg
OSTI Identifier:
1301062
DOI:
10.17188/1301062

Citation Formats

The Materials Project. Materials Data on LaMgI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301062.
The Materials Project. Materials Data on LaMgI5 by Materials Project. United States. doi:10.17188/1301062.
The Materials Project. 2020. "Materials Data on LaMgI5 by Materials Project". United States. doi:10.17188/1301062. https://www.osti.gov/servlets/purl/1301062. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301062,
title = {Materials Data on LaMgI5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with two equivalent LaI6 octahedra and an edgeedge with one MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–I bond distances ranging from 2.75–2.77 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with four equivalent LaI6 octahedra and corners with two equivalent MgI4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of La–I bond distances ranging from 3.14–3.20 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the third I1- site, I1- is bonded in a linear geometry to two equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ atoms.},
doi = {10.17188/1301062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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