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Title: Materials Data on RbCa3 by Materials Project

Abstract

RbCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ca atoms to form RbCa12 cuboctahedra that share corners with four equivalent RbCa12 cuboctahedra, corners with eight equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen equivalent CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and eight longer (4.13 Å) Rb–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Rb and eight Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.13 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Rb and eight equivalent Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with four equivalent CaRb4Ca8 cuboctahedra, corners with eight equivalent RbCa12 cuboctahedra, edges with twenty-four CaRb4Ca8 cuboctahedra, faces with six equivalent RbCa12 cuboctahedra, and faces withmore » twelve CaRb4Ca8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-975404
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; RbCa3; Ca-Rb
OSTI Identifier:
1314791
DOI:
https://doi.org/10.17188/1314791

Citation Formats

The Materials Project. Materials Data on RbCa3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314791.
The Materials Project. Materials Data on RbCa3 by Materials Project. United States. doi:https://doi.org/10.17188/1314791
The Materials Project. 2020. "Materials Data on RbCa3 by Materials Project". United States. doi:https://doi.org/10.17188/1314791. https://www.osti.gov/servlets/purl/1314791. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1314791,
title = {Materials Data on RbCa3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ca atoms to form RbCa12 cuboctahedra that share corners with four equivalent RbCa12 cuboctahedra, corners with eight equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen equivalent CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and eight longer (4.13 Å) Rb–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Rb and eight Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.13 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Rb and eight equivalent Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with four equivalent CaRb4Ca8 cuboctahedra, corners with eight equivalent RbCa12 cuboctahedra, edges with twenty-four CaRb4Ca8 cuboctahedra, faces with six equivalent RbCa12 cuboctahedra, and faces with twelve CaRb4Ca8 cuboctahedra.},
doi = {10.17188/1314791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}