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Title: Materials Data on La2MgI8 by Materials Project

Abstract

MgLa2I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six I1- atoms to form MgI6 octahedra that share corners with two equivalent LaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of Mg–I bond distances ranging from 2.87–3.12 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one MgI6 octahedra, edges with two equivalent MgI6 octahedra, and edges with three equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of La–I bond distances ranging from 3.17–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-770574
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; La2MgI8; I-La-Mg
OSTI Identifier:
1299889
DOI:
10.17188/1299889

Citation Formats

The Materials Project. Materials Data on La2MgI8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299889.
The Materials Project. Materials Data on La2MgI8 by Materials Project. United States. doi:10.17188/1299889.
The Materials Project. 2020. "Materials Data on La2MgI8 by Materials Project". United States. doi:10.17188/1299889. https://www.osti.gov/servlets/purl/1299889. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299889,
title = {Materials Data on La2MgI8 by Materials Project},
author = {The Materials Project},
abstractNote = {MgLa2I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six I1- atoms to form MgI6 octahedra that share corners with two equivalent LaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of Mg–I bond distances ranging from 2.87–3.12 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one MgI6 octahedra, edges with two equivalent MgI6 octahedra, and edges with three equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of La–I bond distances ranging from 3.17–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent La3+ atoms.},
doi = {10.17188/1299889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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