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Title: Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Abstract

Pb2Sr2YCu3O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Y–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.25 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.16–2.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms.« less

Publication Date:
Other Number(s):
mp-578628
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; Sr2YCu3(PbO4)2; Cu-O-Pb-Sr-Y
OSTI Identifier:
1276622
DOI:
10.17188/1276622

Citation Formats

The Materials Project. Materials Data on Sr2YCu3(PbO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276622.
The Materials Project. Materials Data on Sr2YCu3(PbO4)2 by Materials Project. United States. doi:10.17188/1276622.
The Materials Project. 2020. "Materials Data on Sr2YCu3(PbO4)2 by Materials Project". United States. doi:10.17188/1276622. https://www.osti.gov/servlets/purl/1276622. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1276622,
title = {Materials Data on Sr2YCu3(PbO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2Sr2YCu3O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Y–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.25 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.16–2.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms.},
doi = {10.17188/1276622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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