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Title: Materials Data on Sc3Bi3O11 by Materials Project

Abstract

Sc3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.43 Å) and two longer (2.49 Å) Bi–O bond lengths. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.55 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded to four Bi+4.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769111
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; Sc3Bi3O11; Bi-O-Sc
OSTI Identifier:
1298646
DOI:
10.17188/1298646

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc3Bi3O11 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1298646.
Persson, Kristin, & Project, Materials. Materials Data on Sc3Bi3O11 by Materials Project. United States. doi:10.17188/1298646.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Sc3Bi3O11 by Materials Project". United States. doi:10.17188/1298646. https://www.osti.gov/servlets/purl/1298646. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1298646,
title = {Materials Data on Sc3Bi3O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.43 Å) and two longer (2.49 Å) Bi–O bond lengths. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.55 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded to four Bi+4.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.},
doi = {10.17188/1298646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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