U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-772116
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; I-La-Mg; LaMgI5; crystal structure
- OSTI Identifier:
- 1301062
- DOI:
- https://doi.org/10.17188/1301062
Citation Formats
Materials Data on LaMgI5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301062.
Materials Data on LaMgI5 by Materials Project. United States. doi:https://doi.org/10.17188/1301062
2020.
"Materials Data on LaMgI5 by Materials Project". United States. doi:https://doi.org/10.17188/1301062. https://www.osti.gov/servlets/purl/1301062. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1301062,
title = {Materials Data on LaMgI5 by 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}
}