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Title: Materials Data on Y2ReB6 by Materials Project

Abstract

Y2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.76–2.84 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.37–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.96 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B2- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. Themore » B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-504560
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y2ReB6; B-Re-Y
OSTI Identifier:
1261770
DOI:
https://doi.org/10.17188/1261770

Citation Formats

The Materials Project. Materials Data on Y2ReB6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261770.
The Materials Project. Materials Data on Y2ReB6 by Materials Project. United States. doi:https://doi.org/10.17188/1261770
The Materials Project. 2020. "Materials Data on Y2ReB6 by Materials Project". United States. doi:https://doi.org/10.17188/1261770. https://www.osti.gov/servlets/purl/1261770. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1261770,
title = {Materials Data on Y2ReB6 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.76–2.84 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.37–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.96 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Y3+, two equivalent Re6+, and three B2- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Re6+, and three B2- atoms.},
doi = {10.17188/1261770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}