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Title: Materials Data on Sr2SmCu3(PbO4)2 by Materials Project

Abstract

Sr2SmCu3(PbO4)2 crystallizes in the tetragonal P4/mmm 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 2.61–2.80 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.45 Å. 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 (1.94 Å) and one longer (2.30 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 1.87 Å. Pb2+ is bonded to five O2- atoms to form 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 one shorter (2.19 Å) and four longer (2.73 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+,more » one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms.« less

Publication Date:
Other Number(s):
mp-20437
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; Sr2SmCu3(PbO4)2; Cu-O-Pb-Sm-Sr
OSTI Identifier:
1195558
DOI:
https://doi.org/10.17188/1195558

Citation Formats

The Materials Project. Materials Data on Sr2SmCu3(PbO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1195558.
The Materials Project. Materials Data on Sr2SmCu3(PbO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1195558
The Materials Project. 2019. "Materials Data on Sr2SmCu3(PbO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1195558. https://www.osti.gov/servlets/purl/1195558. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1195558,
title = {Materials Data on Sr2SmCu3(PbO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2SmCu3(PbO4)2 crystallizes in the tetragonal P4/mmm 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 2.61–2.80 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.45 Å. 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 (1.94 Å) and one longer (2.30 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 1.87 Å. Pb2+ is bonded to five O2- atoms to form 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 one shorter (2.19 Å) and four longer (2.73 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms.},
doi = {10.17188/1195558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}