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Title: Materials Data on Nd3Si3Ni by Materials Project

Abstract

Nd3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.06–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing NdSi5 trigonal bipyramids. There are four shorter (3.07 Å) and one longer (3.19 Å) Nd–Si bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.15–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si4- site, Si4- is bonded inmore » a 9-coordinate geometry to six Nd3+, one Ni3+, and two equivalent Si4- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220236
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; Nd3Si3Ni; Nd-Ni-Si
OSTI Identifier:
1738293
DOI:
https://doi.org/10.17188/1738293

Citation Formats

The Materials Project. Materials Data on Nd3Si3Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738293.
The Materials Project. Materials Data on Nd3Si3Ni by Materials Project. United States. doi:https://doi.org/10.17188/1738293
The Materials Project. 2020. "Materials Data on Nd3Si3Ni by Materials Project". United States. doi:https://doi.org/10.17188/1738293. https://www.osti.gov/servlets/purl/1738293. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738293,
title = {Materials Data on Nd3Si3Ni by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.06–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing NdSi5 trigonal bipyramids. There are four shorter (3.07 Å) and one longer (3.19 Å) Nd–Si bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.15–3.34 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Nd3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd3+, one Ni3+, and two equivalent Si4- atoms.},
doi = {10.17188/1738293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}