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Title: Materials Data on Ba3Y2Cu2PtO10 by Materials Project

Abstract

Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+more » atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Y3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–74°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6829
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; Ba3Y2Cu2PtO10; Ba-Cu-O-Pt-Y
OSTI Identifier:
1283759
DOI:
10.17188/1283759

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Y2Cu2PtO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283759.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Y2Cu2PtO10 by Materials Project. United States. doi:10.17188/1283759.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Y2Cu2PtO10 by Materials Project". United States. doi:10.17188/1283759. https://www.osti.gov/servlets/purl/1283759. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1283759,
title = {Materials Data on Ba3Y2Cu2PtO10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Y2Ba3Cu2PtO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Y3+, and one Cu1+ atom. In the third O2- site, O2- is bonded to three Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3YCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–74°.},
doi = {10.17188/1283759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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