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Title: Materials Data on Dy3Ni13B2 by Materials Project

Abstract

Dy3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–B bond lengths are 2.85 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiDy4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and nine Ni atoms. There are three shorter (2.47 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Dy, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometrymore » to three equivalent Dy and six equivalent Ni atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542729
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; Dy3Ni13B2; B-Dy-Ni
OSTI Identifier:
1266650
DOI:
10.17188/1266650

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Dy3Ni13B2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266650.
Persson, Kristin, & Project, Materials. Materials Data on Dy3Ni13B2 by Materials Project. United States. doi:10.17188/1266650.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Dy3Ni13B2 by Materials Project". United States. doi:10.17188/1266650. https://www.osti.gov/servlets/purl/1266650. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1266650,
title = {Materials Data on Dy3Ni13B2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Dy3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–B bond lengths are 2.85 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiDy4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and nine Ni atoms. There are three shorter (2.47 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Dy, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.},
doi = {10.17188/1266650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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