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Title: Materials Data on ScBiO3 by Materials Project

Abstract

BiScO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.49 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In themore » third O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-555313
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; ScBiO3; Bi-O-Sc
OSTI Identifier:
1268748
DOI:
10.17188/1268748

Citation Formats

The Materials Project. Materials Data on ScBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268748.
The Materials Project. Materials Data on ScBiO3 by Materials Project. United States. doi:10.17188/1268748.
The Materials Project. 2020. "Materials Data on ScBiO3 by Materials Project". United States. doi:10.17188/1268748. https://www.osti.gov/servlets/purl/1268748. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268748,
title = {Materials Data on ScBiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BiScO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.49 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.},
doi = {10.17188/1268748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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