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Title: Materials Data on Nd5In11Ni6 by Materials Project

Abstract

Nd5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.88 Å) and two longer (3.20 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.24–3.54 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to eight equivalent Ni and ten In atoms. All Nd–Ni bond lengths are 3.23 Å. There are a spread of Nd–In bond distances ranging from 3.29–3.64 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Nd, one Ni, and five In atoms. The Ni–Ni bond length is 2.75 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Nd, one Ni, and five In atoms. The Ni–Ni bond length is 2.44 Å. There are a spread of Ni–In bond distances ranging from 2.61–2.83 Å. There are five inequivalent In sites. In the first In site,more » In is bonded in a 12-coordinate geometry to five Nd, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.22 Å. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Nd, two equivalent Ni, and six In atoms. There are two shorter (3.05 Å) and two longer (3.23 Å) In–In bond lengths. In the third In site, In is bonded to five Nd, five Ni, and two equivalent In atoms to form a mixture of distorted face and corner-sharing InNd5In2Ni5 cuboctahedra. In the fourth In site, In is bonded in a distorted water-like geometry to four Nd, two equivalent Ni, and six In atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and four equivalent In atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669645
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; Nd5In11Ni6; In-Nd-Ni
OSTI Identifier:
1281717
DOI:
10.17188/1281717

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd5In11Ni6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281717.
Persson, Kristin, & Project, Materials. Materials Data on Nd5In11Ni6 by Materials Project. United States. doi:10.17188/1281717.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd5In11Ni6 by Materials Project". United States. doi:10.17188/1281717. https://www.osti.gov/servlets/purl/1281717. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281717,
title = {Materials Data on Nd5In11Ni6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.88 Å) and two longer (3.20 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.24–3.54 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to eight equivalent Ni and ten In atoms. All Nd–Ni bond lengths are 3.23 Å. There are a spread of Nd–In bond distances ranging from 3.29–3.64 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Nd, one Ni, and five In atoms. The Ni–Ni bond length is 2.75 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Nd, one Ni, and five In atoms. The Ni–Ni bond length is 2.44 Å. There are a spread of Ni–In bond distances ranging from 2.61–2.83 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Nd, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.22 Å. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Nd, two equivalent Ni, and six In atoms. There are two shorter (3.05 Å) and two longer (3.23 Å) In–In bond lengths. In the third In site, In is bonded to five Nd, five Ni, and two equivalent In atoms to form a mixture of distorted face and corner-sharing InNd5In2Ni5 cuboctahedra. In the fourth In site, In is bonded in a distorted water-like geometry to four Nd, two equivalent Ni, and six In atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and four equivalent In atoms.},
doi = {10.17188/1281717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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