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Title: Materials Data on Sr4CaYCu4Bi2(PbO8)2 by Materials Project

Abstract

Sr4CaYCu4Bi2(PbO8)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two Sr4CaYCu4Bi2(PbO8)2 sheets oriented in the (0, 0, 1) direction. 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 2.55–3.00 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 2.57–3.00 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.31more » Å. Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.34 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.13 Å) Bi–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.75+, and one Pb3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.75+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Pb3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Sr2+, one Pb3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms to form distorted corner-sharing OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 65–67°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1218870
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; Sr4CaYCu4Bi2(PbO8)2; Bi-Ca-Cu-O-Pb-Sr-Y
OSTI Identifier:
1665715
DOI:
https://doi.org/10.17188/1665715

Citation Formats

The Materials Project. Materials Data on Sr4CaYCu4Bi2(PbO8)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665715.
The Materials Project. Materials Data on Sr4CaYCu4Bi2(PbO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1665715
The Materials Project. 2019. "Materials Data on Sr4CaYCu4Bi2(PbO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1665715. https://www.osti.gov/servlets/purl/1665715. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1665715,
title = {Materials Data on Sr4CaYCu4Bi2(PbO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4CaYCu4Bi2(PbO8)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two Sr4CaYCu4Bi2(PbO8)2 sheets oriented in the (0, 0, 1) direction. 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 2.55–3.00 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 2.57–3.00 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.34 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.13 Å) Bi–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.75+, and one Pb3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.75+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Pb3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Sr2+, one Pb3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms to form distorted corner-sharing OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 65–67°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms.},
doi = {10.17188/1665715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}