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Title: Materials Data on NdNi4B by Materials Project

Abstract

NdNi4B crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–2.93 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–3.12 Å. There are two shorter (2.94 Å) and one longer (3.13 Å) Nd–B bond lengths. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni and five B atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–2.95 Å. There are a spread of Nd–B bond distances ranging from 2.93–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three Nd, two Ni, and two B atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are one shorter (2.03 Å) and one longer (2.09 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distortedmore » L-shaped geometry to two equivalent Nd, two Ni, and two B atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are one shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to three Nd and eight Ni atoms. There are two shorter (2.44 Å) and two longer (2.86 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–B bond lengths are 2.05 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Nd and nine Ni atoms. The Ni–Ni bond length is 2.84 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. Both Ni–Ni bond lengths are 2.95 Å. In the seventh Ni site, Ni is bonded in a distorted linear geometry to four equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Nd and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Nd and six Ni atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680551
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; NdNi4B; B-Nd-Ni
OSTI Identifier:
1283669
DOI:
10.17188/1283669

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NdNi4B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283669.
Persson, Kristin, & Project, Materials. Materials Data on NdNi4B by Materials Project. United States. doi:10.17188/1283669.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NdNi4B by Materials Project". United States. doi:10.17188/1283669. https://www.osti.gov/servlets/purl/1283669. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1283669,
title = {Materials Data on NdNi4B by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NdNi4B crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–2.93 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Nd–Ni bond distances ranging from 2.77–3.12 Å. There are two shorter (2.94 Å) and one longer (3.13 Å) Nd–B bond lengths. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ni and five B atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–2.95 Å. There are a spread of Nd–B bond distances ranging from 2.93–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three Nd, two Ni, and two B atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are one shorter (2.03 Å) and one longer (2.09 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two Ni, and two B atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are one shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to three Nd and eight Ni atoms. There are two shorter (2.44 Å) and two longer (2.86 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–B bond lengths are 2.05 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Nd and nine Ni atoms. The Ni–Ni bond length is 2.84 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. Both Ni–Ni bond lengths are 2.95 Å. In the seventh Ni site, Ni is bonded in a distorted linear geometry to four equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Nd and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Nd and six Ni atoms.},
doi = {10.17188/1283669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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