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Title: Materials Data on Ca(As2Rh3)2 by Materials Project

Abstract

Ca(Rh3As2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Rh and six equivalent As atoms to form face-sharing CaAs6Rh6 cuboctahedra. All Ca–Rh bond lengths are 3.16 Å. All Ca–As bond lengths are 3.06 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ca and four As atoms. There are two shorter (2.46 Å) and two longer (2.55 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.55 Å) and four longer (2.59 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Rh atoms.

Authors:
Publication Date:
Other Number(s):
mp-16044
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; Ca(As2Rh3)2; As-Ca-Rh
OSTI Identifier:
1191522
DOI:
https://doi.org/10.17188/1191522

Citation Formats

The Materials Project. Materials Data on Ca(As2Rh3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191522.
The Materials Project. Materials Data on Ca(As2Rh3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1191522
The Materials Project. 2020. "Materials Data on Ca(As2Rh3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1191522. https://www.osti.gov/servlets/purl/1191522. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191522,
title = {Materials Data on Ca(As2Rh3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(Rh3As2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Rh and six equivalent As atoms to form face-sharing CaAs6Rh6 cuboctahedra. All Ca–Rh bond lengths are 3.16 Å. All Ca–As bond lengths are 3.06 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ca and four As atoms. There are two shorter (2.46 Å) and two longer (2.55 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.55 Å) and four longer (2.59 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Rh atoms.},
doi = {10.17188/1191522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}