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Title: Materials Data on Y8Rh5C12 by Materials Project

Abstract

Y8Rh5C12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Y–C bond distances ranging from 2.42–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to nine C+3.33- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.95 Å. In the third Y3+ site, Y3+ is bonded to six C+3.33- atoms to form YC6 octahedra that share corners with four CY5C octahedra and faces with two equivalent YC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Y–C bond distances ranging from 2.59–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are two shorter (2.65 Å) and two longer (2.96 Å) Y–C bond lengths. There are three inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two equivalent C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms.more » There are one shorter (2.01 Å) and one longer (2.02 Å) Rh–C bond lengths. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.10 Å) and one longer (2.29 Å) Rh–C bond lengths. There are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Y3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 6–15°. The C–C bond length is 1.34 Å. In the second C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Y3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the third C+3.33- site, C+3.33- is bonded to five Y3+ and one C+3.33- atom to form CY5C octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent CY5C octahedra, and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 6–43°. In the fourth C+3.33- site, C+3.33- is bonded to four Y3+, one Rh+3.20+, and one C+3.33- atom to form CY4RhC octahedra that share a cornercorner with one CY4RhC octahedra, corners with two equivalent YC6 octahedra, and edges with two equivalent CY4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the fifth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Y3+, one Rh+3.20+, and one C+3.33- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Y3+, two Rh+3.20+, and one C+3.33- atom.« less

Publication Date:
Other Number(s):
mp-1191584
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; Y8Rh5C12; C-Rh-Y
OSTI Identifier:
1707265
DOI:
https://doi.org/10.17188/1707265

Citation Formats

The Materials Project. Materials Data on Y8Rh5C12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707265.
The Materials Project. Materials Data on Y8Rh5C12 by Materials Project. United States. doi:https://doi.org/10.17188/1707265
The Materials Project. 2019. "Materials Data on Y8Rh5C12 by Materials Project". United States. doi:https://doi.org/10.17188/1707265. https://www.osti.gov/servlets/purl/1707265. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1707265,
title = {Materials Data on Y8Rh5C12 by Materials Project},
author = {The Materials Project},
abstractNote = {Y8Rh5C12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Y–C bond distances ranging from 2.42–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to nine C+3.33- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.95 Å. In the third Y3+ site, Y3+ is bonded to six C+3.33- atoms to form YC6 octahedra that share corners with four CY5C octahedra and faces with two equivalent YC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Y–C bond distances ranging from 2.59–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to four C+3.33- atoms. There are two shorter (2.65 Å) and two longer (2.96 Å) Y–C bond lengths. There are three inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two equivalent C+3.33- atoms. Both Rh–C bond lengths are 1.97 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Rh–C bond lengths. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.10 Å) and one longer (2.29 Å) Rh–C bond lengths. There are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Y3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 6–15°. The C–C bond length is 1.34 Å. In the second C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Y3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.35 Å. In the third C+3.33- site, C+3.33- is bonded to five Y3+ and one C+3.33- atom to form CY5C octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent CY5C octahedra, and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 6–43°. In the fourth C+3.33- site, C+3.33- is bonded to four Y3+, one Rh+3.20+, and one C+3.33- atom to form CY4RhC octahedra that share a cornercorner with one CY4RhC octahedra, corners with two equivalent YC6 octahedra, and edges with two equivalent CY4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the fifth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Y3+, one Rh+3.20+, and one C+3.33- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Y3+, two Rh+3.20+, and one C+3.33- atom.},
doi = {10.17188/1707265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}