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Title: Materials Data on La3Si7Ni3 by Materials Project

Abstract

La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.39 Å. In the third Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.38 Å. There aremore » seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.54 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent La3+, one Ni1+, and four Si+1.71- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223126
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; La3Si7Ni3; La-Ni-Si
OSTI Identifier:
1711224
DOI:
https://doi.org/10.17188/1711224

Citation Formats

The Materials Project. Materials Data on La3Si7Ni3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711224.
The Materials Project. Materials Data on La3Si7Ni3 by Materials Project. United States. doi:https://doi.org/10.17188/1711224
The Materials Project. 2020. "Materials Data on La3Si7Ni3 by Materials Project". United States. doi:https://doi.org/10.17188/1711224. https://www.osti.gov/servlets/purl/1711224. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1711224,
title = {Materials Data on La3Si7Ni3 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.39 Å. In the third Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.38 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.54 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent La3+, one Ni1+, and four Si+1.71- atoms.},
doi = {10.17188/1711224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}