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Title: Materials Data on Sr2YbCu2(BiO4)2 by Materials Project

Abstract

Sr2YbCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2YbCu2(BiO4)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.43 Å. Cu+1.50+ is bonded in a square co-planar geometry to five O2- atoms. There are four shorter (1.87 Å) and one longer (2.79 Å) Cu–O bond lengths. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are one shorter (2.06 Å) and four longer (2.64 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Yb2Cu2 octahedra that share corners with eight equivalent OSr2Yb2Cu2 octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three equivalent OSr2Yb2Cu2 octahedra, and faces with four equivalent OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2-more » is bonded to one Sr2+ and four equivalent Bi3+ atoms to form distorted OSrBi4 square pyramids that share corners with four equivalent OSr2Yb2Cu2 octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1208481
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; Sr2YbCu2(BiO4)2; Bi-Cu-O-Sr-Yb
OSTI Identifier:
1753388
DOI:
https://doi.org/10.17188/1753388

Citation Formats

The Materials Project. Materials Data on Sr2YbCu2(BiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753388.
The Materials Project. Materials Data on Sr2YbCu2(BiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753388
The Materials Project. 2020. "Materials Data on Sr2YbCu2(BiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753388. https://www.osti.gov/servlets/purl/1753388. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753388,
title = {Materials Data on Sr2YbCu2(BiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2YbCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr2YbCu2(BiO4)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.43 Å. Cu+1.50+ is bonded in a square co-planar geometry to five O2- atoms. There are four shorter (1.87 Å) and one longer (2.79 Å) Cu–O bond lengths. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are one shorter (2.06 Å) and four longer (2.64 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Yb2Cu2 octahedra that share corners with eight equivalent OSr2Yb2Cu2 octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three equivalent OSr2Yb2Cu2 octahedra, and faces with four equivalent OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form distorted OSrBi4 square pyramids that share corners with four equivalent OSr2Yb2Cu2 octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.},
doi = {10.17188/1753388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}