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Title: Materials Data on Ca6Sc(CoO4)3 by Materials Project

Abstract

Ca6Sc(CoO4)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Sc–O bond lengths are 2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+,more » one Sc3+, and one Co3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°.« less

Authors:
Publication Date:
Other Number(s):
mp-1227024
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; Ca6Sc(CoO4)3; Ca-Co-O-Sc
OSTI Identifier:
1717674
DOI:
https://doi.org/10.17188/1717674

Citation Formats

The Materials Project. Materials Data on Ca6Sc(CoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717674.
The Materials Project. Materials Data on Ca6Sc(CoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1717674
The Materials Project. 2020. "Materials Data on Ca6Sc(CoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1717674. https://www.osti.gov/servlets/purl/1717674. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1717674,
title = {Materials Data on Ca6Sc(CoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6Sc(CoO4)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Sc–O bond lengths are 2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°.},
doi = {10.17188/1717674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}