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Title: Materials Data on CaPtO3 by Materials Project

Abstract

CaPtO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.52 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.08 Å) Pt–O bond lengths. 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 Pt4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form distorted corner-sharing OCa2Pt2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4784
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; CaPtO3; Ca-O-Pt
OSTI Identifier:
1208397
DOI:
10.17188/1208397

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaPtO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208397.
Persson, Kristin, & Project, Materials. Materials Data on CaPtO3 by Materials Project. United States. doi:10.17188/1208397.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaPtO3 by Materials Project". United States. doi:10.17188/1208397. https://www.osti.gov/servlets/purl/1208397. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208397,
title = {Materials Data on CaPtO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaPtO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.52 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.08 Å) Pt–O bond lengths. 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 Pt4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form distorted corner-sharing OCa2Pt2 tetrahedra.},
doi = {10.17188/1208397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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