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Title: Materials Data on ZrCo3B2 by Materials Project

Abstract

ZrCo3B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of one Zr2(Co3B2)3 framework and three zirconium molecules. In the Zr2(Co3B2)3 framework, Zr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.66 Å. There are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.05 Å. In the second Co+1.33+ site, Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.21 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Zr2+, six Co+1.33+, and one B3- atom. The B–B bond length is 2.10 Å.

Publication Date:
Other Number(s):
mp-618324
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; ZrCo3B2; B-Co-Zr
OSTI Identifier:
1277945
DOI:
10.17188/1277945

Citation Formats

The Materials Project. Materials Data on ZrCo3B2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277945.
The Materials Project. Materials Data on ZrCo3B2 by Materials Project. United States. doi:10.17188/1277945.
The Materials Project. 2020. "Materials Data on ZrCo3B2 by Materials Project". United States. doi:10.17188/1277945. https://www.osti.gov/servlets/purl/1277945. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1277945,
title = {Materials Data on ZrCo3B2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCo3B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of one Zr2(Co3B2)3 framework and three zirconium molecules. In the Zr2(Co3B2)3 framework, Zr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.66 Å. There are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.05 Å. In the second Co+1.33+ site, Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.21 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Zr2+, six Co+1.33+, and one B3- atom. The B–B bond length is 2.10 Å.},
doi = {10.17188/1277945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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