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Title: Materials Data on Sr2CaFe2Bi2O9 by Materials Project

Abstract

Sr2CaFe2Bi2O9 crystallizes in the orthorhombic Cmme 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 2.52–3.09 Å. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 square pyramids. There are a spread of Ca–O bond distances ranging from 2.63–3.06 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share corners with five equivalent FeO6 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.69 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–3.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms. In the thirdmore » O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209081
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; Sr2CaFe2Bi2O9; Bi-Ca-Fe-O-Sr
OSTI Identifier:
1651872
DOI:
https://doi.org/10.17188/1651872

Citation Formats

The Materials Project. Materials Data on Sr2CaFe2Bi2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651872.
The Materials Project. Materials Data on Sr2CaFe2Bi2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1651872
The Materials Project. 2019. "Materials Data on Sr2CaFe2Bi2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1651872. https://www.osti.gov/servlets/purl/1651872. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651872,
title = {Materials Data on Sr2CaFe2Bi2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaFe2Bi2O9 crystallizes in the orthorhombic Cmme 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 2.52–3.09 Å. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 square pyramids. There are a spread of Ca–O bond distances ranging from 2.63–3.06 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share corners with five equivalent FeO6 square pyramids and faces with four equivalent CaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.69 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–3.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Fe3+ atoms.},
doi = {10.17188/1651872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}