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Title: Materials Data on Y12Re5C6 by Materials Project

Abstract

Y12Re5C6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to one Re and two equivalent C atoms. The Y–Re bond length is 3.00 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Y–C bond lengths. In the third Y site, Y is bonded in a distorted L-shaped geometry to four equivalent Re and two equivalent C atoms. All Y–Re bond lengths are 3.11 Å. Both Y–C bond lengths are 2.45 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to six Y and two equivalent Re atoms. Both Re–Re bond lengths are 2.46 Å. In the second Re site, Re is bonded in a trigonal planar geometry to three equivalent C atoms. All Re–C bond lengths are 1.93 Å. C is bonded to five Y and one Re atom to form a mixture of distorted edge and corner-sharing CY5Re octahedra. The corner-sharingmore » octahedra tilt angles range from 9–47°.« less

Authors:
Publication Date:
Other Number(s):
mp-1190644
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; Y12Re5C6; C-Re-Y
OSTI Identifier:
1672585
DOI:
https://doi.org/10.17188/1672585

Citation Formats

The Materials Project. Materials Data on Y12Re5C6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672585.
The Materials Project. Materials Data on Y12Re5C6 by Materials Project. United States. doi:https://doi.org/10.17188/1672585
The Materials Project. 2020. "Materials Data on Y12Re5C6 by Materials Project". United States. doi:https://doi.org/10.17188/1672585. https://www.osti.gov/servlets/purl/1672585. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672585,
title = {Materials Data on Y12Re5C6 by Materials Project},
author = {The Materials Project},
abstractNote = {Y12Re5C6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to one Re and two equivalent C atoms. The Y–Re bond length is 3.00 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Y–C bond lengths. In the third Y site, Y is bonded in a distorted L-shaped geometry to four equivalent Re and two equivalent C atoms. All Y–Re bond lengths are 3.11 Å. Both Y–C bond lengths are 2.45 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to six Y and two equivalent Re atoms. Both Re–Re bond lengths are 2.46 Å. In the second Re site, Re is bonded in a trigonal planar geometry to three equivalent C atoms. All Re–C bond lengths are 1.93 Å. C is bonded to five Y and one Re atom to form a mixture of distorted edge and corner-sharing CY5Re octahedra. The corner-sharing octahedra tilt angles range from 9–47°.},
doi = {10.17188/1672585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}