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Title: Materials Data on Nd2Co14B by Materials Project

Abstract

Nd2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Nd–Co bond distances ranging from 2.97–3.25 Å. Both Nd–B bond lengths are 3.11 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.96–3.30 Å. The Nd–B bond length is 2.83 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two Nd and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.58 Å. In the second Co site, Co is bonded to four Nd and eight Co atoms to form CoNd4Co8 cuboctahedra that share corners with twelve CoNd4Co8 cuboctahedra and faces with four equivalent CoNd3Co9 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, four Co, and two equivalent B atoms. There are twomore » shorter (2.42 Å) and two longer (2.70 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Nd and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.71 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Nd, seven Co, and one B atom. The Co–Co bond length is 2.50 Å. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded to three Nd and nine Co atoms to form distorted CoNd3Co9 cuboctahedra that share corners with eight CoNd4Co8 cuboctahedra, an edgeedge with one CoNd3Co9 cuboctahedra, and faces with four CoNd4Co8 cuboctahedra. The Co–Co bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Nd and six Co atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4164
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; Nd2Co14B; B-Co-Nd
OSTI Identifier:
1207910
DOI:
10.17188/1207910

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd2Co14B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207910.
Persson, Kristin, & Project, Materials. Materials Data on Nd2Co14B by Materials Project. United States. doi:10.17188/1207910.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd2Co14B by Materials Project". United States. doi:10.17188/1207910. https://www.osti.gov/servlets/purl/1207910. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207910,
title = {Materials Data on Nd2Co14B by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Nd–Co bond distances ranging from 2.97–3.25 Å. Both Nd–B bond lengths are 3.11 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.96–3.30 Å. The Nd–B bond length is 2.83 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two Nd and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.58 Å. In the second Co site, Co is bonded to four Nd and eight Co atoms to form CoNd4Co8 cuboctahedra that share corners with twelve CoNd4Co8 cuboctahedra and faces with four equivalent CoNd3Co9 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.70 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Nd and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.71 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Nd, seven Co, and one B atom. The Co–Co bond length is 2.50 Å. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded to three Nd and nine Co atoms to form distorted CoNd3Co9 cuboctahedra that share corners with eight CoNd4Co8 cuboctahedra, an edgeedge with one CoNd3Co9 cuboctahedra, and faces with four CoNd4Co8 cuboctahedra. The Co–Co bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Nd and six Co atoms.},
doi = {10.17188/1207910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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