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Title: Materials Data on Sr4CaYFeCu4PbO14 by Materials Project

Abstract

Sr4CaYFeCu4PbO14 crystallizes in the tetragonal I-4m2 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 2.54–2.78 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 2.55–2.79 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.47 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.42 Å. Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.84 Å) and four longer (2.70 Å) Fe–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.55 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercornermore » with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and one longer (2.16 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 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 in a distorted single-bond geometry to four Sr2+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr2CaYCu2 octahedra, edges with four equivalent OSr2Fe2Pb2 octahedra, and faces with four equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two Sr2+, two equivalent Fe3+, and two equivalent Pb4+ atoms to form OSr2Fe2Pb2 octahedra that share corners with twelve OSr2CaYCu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 1–45°. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.« less

Publication Date:
Other Number(s):
mp-1218684
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; Sr4CaYFeCu4PbO14; Ca-Cu-Fe-O-Pb-Sr-Y
OSTI Identifier:
1727162
DOI:
https://doi.org/10.17188/1727162

Citation Formats

The Materials Project. Materials Data on Sr4CaYFeCu4PbO14 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727162.
The Materials Project. Materials Data on Sr4CaYFeCu4PbO14 by Materials Project. United States. doi:https://doi.org/10.17188/1727162
The Materials Project. 2019. "Materials Data on Sr4CaYFeCu4PbO14 by Materials Project". United States. doi:https://doi.org/10.17188/1727162. https://www.osti.gov/servlets/purl/1727162. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727162,
title = {Materials Data on Sr4CaYFeCu4PbO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4CaYFeCu4PbO14 crystallizes in the tetragonal I-4m2 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 2.54–2.78 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 2.55–2.79 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.47 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.42 Å. Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.84 Å) and four longer (2.70 Å) Fe–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.55 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and one longer (2.16 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 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 in a distorted single-bond geometry to four Sr2+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr2CaYCu2 octahedra, edges with four equivalent OSr2Fe2Pb2 octahedra, and faces with four equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two Sr2+, two equivalent Fe3+, and two equivalent Pb4+ atoms to form OSr2Fe2Pb2 octahedra that share corners with twelve OSr2CaYCu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 1–45°. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.},
doi = {10.17188/1727162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}