DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project

Abstract

Sr4CaYCu6(PbO4)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.75 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ 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 (1.92 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded to five O2- atoms to formmore » 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 (2.18 Å) and four longer (2.70 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr4CuPb octahedra, edges with eight OSr4CuPb octahedra, and faces with four equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two equivalent Cu+1.83+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with fourteen OSr4CuPb octahedra, edges with three equivalent OSr2CaYCu2 octahedra, and faces with six OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to one Sr2+, one Cu+1.83+, and four equivalent Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSr2CaYCu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the fourth O2- site, O2- is bonded to one Sr2+, one Cu+1.83+, and four equivalent Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSrCuPb4 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–43°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218685
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; Sr4CaYCu6(PbO4)4; Ca-Cu-O-Pb-Sr-Y
OSTI Identifier:
1731257
DOI:
https://doi.org/10.17188/1731257

Citation Formats

The Materials Project. Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731257.
The Materials Project. Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1731257
The Materials Project. 2020. "Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1731257. https://www.osti.gov/servlets/purl/1731257. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731257,
title = {Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4CaYCu6(PbO4)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.75 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ 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 (1.92 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 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 (2.18 Å) and four longer (2.70 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr4CuPb octahedra, edges with eight OSr4CuPb octahedra, and faces with four equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two equivalent Cu+1.83+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with fourteen OSr4CuPb octahedra, edges with three equivalent OSr2CaYCu2 octahedra, and faces with six OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to one Sr2+, one Cu+1.83+, and four equivalent Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSr2CaYCu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the fourth O2- site, O2- is bonded to one Sr2+, one Cu+1.83+, and four equivalent Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSrCuPb4 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–43°.},
doi = {10.17188/1731257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}