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Title: Materials Data on CaO2 by Materials Project

Abstract

CaO2 is Fluorite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.

Publication Date:
Other Number(s):
mp-1095665
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; CaO2; Ca-O
OSTI Identifier:
1759269
DOI:
https://doi.org/10.17188/1759269

Citation Formats

The Materials Project. Materials Data on CaO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759269.
The Materials Project. Materials Data on CaO2 by Materials Project. United States. doi:https://doi.org/10.17188/1759269
The Materials Project. 2020. "Materials Data on CaO2 by Materials Project". United States. doi:https://doi.org/10.17188/1759269. https://www.osti.gov/servlets/purl/1759269. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759269,
title = {Materials Data on CaO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaO2 is Fluorite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.},
doi = {10.17188/1759269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}