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Title: Materials Data on La4SiI5 by Materials Project

Abstract

La4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to one Si4- and five I1- atoms to form a mixture of edge and corner-sharing LaSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Si bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.53 Å. In the second La+2.25+ site, La+2.25+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both La–Si bond lengths are 2.97 Å. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. Si4- is bonded to six La+2.25+ atoms to form edge-sharing SiLa6 octahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.25+ atoms. In the third I1- site, I1- is bonded in a square co-planar geometry to four equivalent La+2.25+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1206826
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La4SiI5; I-La-Si
OSTI Identifier:
1732661
DOI:
https://doi.org/10.17188/1732661

Citation Formats

The Materials Project. Materials Data on La4SiI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732661.
The Materials Project. Materials Data on La4SiI5 by Materials Project. United States. doi:https://doi.org/10.17188/1732661
The Materials Project. 2020. "Materials Data on La4SiI5 by Materials Project". United States. doi:https://doi.org/10.17188/1732661. https://www.osti.gov/servlets/purl/1732661. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732661,
title = {Materials Data on La4SiI5 by Materials Project},
author = {The Materials Project},
abstractNote = {La4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to one Si4- and five I1- atoms to form a mixture of edge and corner-sharing LaSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Si bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.53 Å. In the second La+2.25+ site, La+2.25+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both La–Si bond lengths are 2.97 Å. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. Si4- is bonded to six La+2.25+ atoms to form edge-sharing SiLa6 octahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.25+ atoms. In the third I1- site, I1- is bonded in a square co-planar geometry to four equivalent La+2.25+ atoms.},
doi = {10.17188/1732661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}