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Title: Materials Data on CaOsO3 by Materials Project

Abstract

CaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Os–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Os4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Os4+ atoms to form distorted corner-sharing OCa2Os2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1213970
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; CaOsO3; Ca-O-Os
OSTI Identifier:
1747883
DOI:
https://doi.org/10.17188/1747883

Citation Formats

The Materials Project. Materials Data on CaOsO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747883.
The Materials Project. Materials Data on CaOsO3 by Materials Project. United States. doi:https://doi.org/10.17188/1747883
The Materials Project. 2020. "Materials Data on CaOsO3 by Materials Project". United States. doi:https://doi.org/10.17188/1747883. https://www.osti.gov/servlets/purl/1747883. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1747883,
title = {Materials Data on CaOsO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Os–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Os4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Os4+ atoms to form distorted corner-sharing OCa2Os2 tetrahedra.},
doi = {10.17188/1747883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}