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Title: Materials Data on SrCa2Sc6O12 by Materials Project

Abstract

SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.38 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Sc3+ atoms.

Publication Date:
Other Number(s):
mp-1218492
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; SrCa2Sc6O12; Ca-O-Sc-Sr
OSTI Identifier:
1707579
DOI:
https://doi.org/10.17188/1707579

Citation Formats

The Materials Project. Materials Data on SrCa2Sc6O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707579.
The Materials Project. Materials Data on SrCa2Sc6O12 by Materials Project. United States. doi:https://doi.org/10.17188/1707579
The Materials Project. 2019. "Materials Data on SrCa2Sc6O12 by Materials Project". United States. doi:https://doi.org/10.17188/1707579. https://www.osti.gov/servlets/purl/1707579. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707579,
title = {Materials Data on SrCa2Sc6O12 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.38 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Sc3+ atoms.},
doi = {10.17188/1707579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}