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Title: Materials Data on SrCa by Materials Project

Abstract

SrCa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sr and six Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with twelve SrSr6Ca6 cuboctahedra, edges with twelve SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent SrSr6Ca6 cuboctahedra, and faces with twelve CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.08 Å. All Sr–Ca bond lengths are 4.08 Å. In the second Sr site, Sr is bonded to ten equivalent Sr and six Ca atoms to form SrSr10Ca6 cuboctahedra that share corners with ten CaSr6Ca6 cuboctahedra, corners with twelve SrSr6Ca6 cuboctahedra, edges with eight CaSr6Ca6 cuboctahedra, edges with sixteen SrSr6Ca6 cuboctahedra, faces with sixteen equivalent SrSr10Ca6 cuboctahedra, and faces with eighteen CaSr6Ca6 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.08–8.17 Å. All Sr–Ca bond lengths are 4.08 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with twelve CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, edgesmore » with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å. In the second Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Sr bond lengths are 4.08 Å. All Ca–Ca bond lengths are 4.08 Å. In the third Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å.« less

Publication Date:
Other Number(s):
mp-1218357
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; SrCa; Ca-Sr
OSTI Identifier:
1652048
DOI:
https://doi.org/10.17188/1652048

Citation Formats

The Materials Project. Materials Data on SrCa by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652048.
The Materials Project. Materials Data on SrCa by Materials Project. United States. doi:https://doi.org/10.17188/1652048
The Materials Project. 2020. "Materials Data on SrCa by Materials Project". United States. doi:https://doi.org/10.17188/1652048. https://www.osti.gov/servlets/purl/1652048. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1652048,
title = {Materials Data on SrCa by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sr and six Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with twelve SrSr6Ca6 cuboctahedra, edges with twelve SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent SrSr6Ca6 cuboctahedra, and faces with twelve CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.08 Å. All Sr–Ca bond lengths are 4.08 Å. In the second Sr site, Sr is bonded to ten equivalent Sr and six Ca atoms to form SrSr10Ca6 cuboctahedra that share corners with ten CaSr6Ca6 cuboctahedra, corners with twelve SrSr6Ca6 cuboctahedra, edges with eight CaSr6Ca6 cuboctahedra, edges with sixteen SrSr6Ca6 cuboctahedra, faces with sixteen equivalent SrSr10Ca6 cuboctahedra, and faces with eighteen CaSr6Ca6 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.08–8.17 Å. All Sr–Ca bond lengths are 4.08 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with twelve CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å. In the second Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Sr bond lengths are 4.08 Å. All Ca–Ca bond lengths are 4.08 Å. In the third Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å.},
doi = {10.17188/1652048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}