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Title: Materials Data on SrCa3(CoO3)4 by Materials Project

Abstract

SrCa3(CoO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.74 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.62 Å) and eight longer (2.71 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedramore » that share corners with six equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Co4+ atoms to form a mixture of distorted corner and edge-sharing OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Co4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1076096
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; SrCa3(CoO3)4; Ca-Co-O-Sr
OSTI Identifier:
1475893
DOI:
https://doi.org/10.17188/1475893

Citation Formats

The Materials Project. Materials Data on SrCa3(CoO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1475893.
The Materials Project. Materials Data on SrCa3(CoO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1475893
The Materials Project. 2020. "Materials Data on SrCa3(CoO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1475893. https://www.osti.gov/servlets/purl/1475893. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1475893,
title = {Materials Data on SrCa3(CoO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa3(CoO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.74 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.62 Å) and eight longer (2.71 Å) Ca–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Co4+ atoms to form a mixture of distorted corner and edge-sharing OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Co4+ atoms.},
doi = {10.17188/1475893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}