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Title: Materials Data on La3(SiNi)4 by Materials Project

Abstract

La3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) La–Si bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.18 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.39 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond lengthmore » is 2.45 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-568370
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; La3(SiNi)4; La-Ni-Si
OSTI Identifier:
1274390
DOI:
https://doi.org/10.17188/1274390

Citation Formats

The Materials Project. Materials Data on La3(SiNi)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274390.
The Materials Project. Materials Data on La3(SiNi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1274390
The Materials Project. 2020. "Materials Data on La3(SiNi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1274390. https://www.osti.gov/servlets/purl/1274390. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274390,
title = {Materials Data on La3(SiNi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) La–Si bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.18 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.39 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.45 Å.},
doi = {10.17188/1274390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}