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Title: Materials Data on Sr2Cu(BiO3)2 by Materials Project

Abstract

Bi2Sr2CuO6 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Bi2Sr2CuO6 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.89 Å) and two longer (2.69 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555827
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; Sr2Cu(BiO3)2; Bi-Cu-O-Sr
OSTI Identifier:
1269010
DOI:
10.17188/1269010

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2Cu(BiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269010.
Persson, Kristin, & Project, Materials. Materials Data on Sr2Cu(BiO3)2 by Materials Project. United States. doi:10.17188/1269010.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2Cu(BiO3)2 by Materials Project". United States. doi:10.17188/1269010. https://www.osti.gov/servlets/purl/1269010. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1269010,
title = {Materials Data on Sr2Cu(BiO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Bi2Sr2CuO6 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Bi2Sr2CuO6 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.89 Å) and two longer (2.69 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.},
doi = {10.17188/1269010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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