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

Title: Materials Data on Sr2CaCu2Bi2IO8 by Materials Project

Abstract

IBi2Sr2CaCu2O8 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.65 Å) Cu–O bond lengths. Bi4+ 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 2.09–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Bi4+, and one I1- atom. The O–I bond length is 3.54 Å. In the third O2- site, O2- is bonded in a 6-coordinatemore » geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. I1- is bonded in a distorted linear geometry to two equivalent O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209124
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; Sr2CaCu2Bi2IO8; Bi-Ca-Cu-I-O-Sr
OSTI Identifier:
1733157
DOI:
https://doi.org/10.17188/1733157

Citation Formats

The Materials Project. Materials Data on Sr2CaCu2Bi2IO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733157.
The Materials Project. Materials Data on Sr2CaCu2Bi2IO8 by Materials Project. United States. doi:https://doi.org/10.17188/1733157
The Materials Project. 2020. "Materials Data on Sr2CaCu2Bi2IO8 by Materials Project". United States. doi:https://doi.org/10.17188/1733157. https://www.osti.gov/servlets/purl/1733157. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1733157,
title = {Materials Data on Sr2CaCu2Bi2IO8 by Materials Project},
author = {The Materials Project},
abstractNote = {IBi2Sr2CaCu2O8 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.65 Å) Cu–O bond lengths. Bi4+ 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 2.09–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Bi4+, and one I1- atom. The O–I bond length is 3.54 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. I1- is bonded in a distorted linear geometry to two equivalent O2- atoms.},
doi = {10.17188/1733157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}