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Title: Materials Data on La6Si7Br3 by Materials Project

Abstract

La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to six Si+1.71- and two equivalent Br1- atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) La–Si bond lengths. Both La–Br bond lengths are 3.20 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 1-coordinate geometry to eight Si+1.71- and one Br1- atom. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. The La–Br bond length is 3.15 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to four Si+1.71- and four Br1- atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) La–Si bond lengths. There are a spread of La–Br bond distances ranging from 3.15–3.22 Å. In the fourth La+2.50+ site, La+2.50+ is bonded to twelve Si+1.71- atoms to form face-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.18–3.24 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bondmore » lengths are 2.43 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La+2.50+ and three Si+1.71- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La+2.50+ atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-29560
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; La6Si7Br3; Br-La-Si
OSTI Identifier:
1204016
DOI:
https://doi.org/10.17188/1204016

Citation Formats

The Materials Project. Materials Data on La6Si7Br3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204016.
The Materials Project. Materials Data on La6Si7Br3 by Materials Project. United States. doi:https://doi.org/10.17188/1204016
The Materials Project. 2020. "Materials Data on La6Si7Br3 by Materials Project". United States. doi:https://doi.org/10.17188/1204016. https://www.osti.gov/servlets/purl/1204016. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204016,
title = {Materials Data on La6Si7Br3 by Materials Project},
author = {The Materials Project},
abstractNote = {La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to six Si+1.71- and two equivalent Br1- atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) La–Si bond lengths. Both La–Br bond lengths are 3.20 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 1-coordinate geometry to eight Si+1.71- and one Br1- atom. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. The La–Br bond length is 3.15 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to four Si+1.71- and four Br1- atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) La–Si bond lengths. There are a spread of La–Br bond distances ranging from 3.15–3.22 Å. In the fourth La+2.50+ site, La+2.50+ is bonded to twelve Si+1.71- atoms to form face-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.18–3.24 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La+2.50+ and three Si+1.71- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La+2.50+ atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La+2.50+ atoms.},
doi = {10.17188/1204016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}