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Title: Materials Data on Sr10CaY4(CoO3)10 by Materials Project

Abstract

Sr10CaY4(CoO3)10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.46 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are two inequivalent Co+2.60+ sites. In the first Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (1.98 Å) Co–O bond length. In the second Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.94–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- ismore » bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 9–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Co+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Co+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Co+2.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1218919
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; Sr10CaY4(CoO3)10; Ca-Co-O-Sr-Y
OSTI Identifier:
1738675
DOI:
https://doi.org/10.17188/1738675

Citation Formats

The Materials Project. Materials Data on Sr10CaY4(CoO3)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738675.
The Materials Project. Materials Data on Sr10CaY4(CoO3)10 by Materials Project. United States. doi:https://doi.org/10.17188/1738675
The Materials Project. 2020. "Materials Data on Sr10CaY4(CoO3)10 by Materials Project". United States. doi:https://doi.org/10.17188/1738675. https://www.osti.gov/servlets/purl/1738675. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738675,
title = {Materials Data on Sr10CaY4(CoO3)10 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr10CaY4(CoO3)10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.46 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are two inequivalent Co+2.60+ sites. In the first Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (1.98 Å) Co–O bond length. In the second Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.94–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 9–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Co+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Co+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Co+2.60+ atoms.},
doi = {10.17188/1738675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}