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Title: Materials Data on Y3Ni7B2 by Materials Project

Abstract

Y3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve equivalent Ni, and six B atoms. All Y–Ni bond lengths are 2.91 Å. All Y–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Y, one Ni, and two B atoms. The Ni–Ni bond lengthmore » is 2.59 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Y and six equivalent Ni atoms to form edge-sharing NiY6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.« less

Publication Date:
Other Number(s):
mp-1192116
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; Y3Ni7B2; B-Ni-Y
OSTI Identifier:
1728843
DOI:
https://doi.org/10.17188/1728843

Citation Formats

The Materials Project. Materials Data on Y3Ni7B2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728843.
The Materials Project. Materials Data on Y3Ni7B2 by Materials Project. United States. doi:https://doi.org/10.17188/1728843
The Materials Project. 2019. "Materials Data on Y3Ni7B2 by Materials Project". United States. doi:https://doi.org/10.17188/1728843. https://www.osti.gov/servlets/purl/1728843. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1728843,
title = {Materials Data on Y3Ni7B2 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to one Y and twelve Ni atoms. The Y–Y bond length is 3.12 Å. There are a spread of Y–Ni bond distances ranging from 2.96–3.06 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve equivalent Ni, and six B atoms. All Y–Ni bond lengths are 2.91 Å. All Y–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Y, one Ni, and two B atoms. The Ni–Ni bond length is 2.59 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Y and six equivalent Ni atoms to form edge-sharing NiY6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.},
doi = {10.17188/1728843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}