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Title: Materials Data on ScBi3(MoO6)2 by Materials Project

Abstract

ScBi3(MoO6)2 crystallizes in the monoclinic C2/c 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 2.10–2.28 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometrymore » to one Mo6+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1209046
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; ScBi3(MoO6)2; Bi-Mo-O-Sc
OSTI Identifier:
1684453
DOI:
https://doi.org/10.17188/1684453

Citation Formats

The Materials Project. Materials Data on ScBi3(MoO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684453.
The Materials Project. Materials Data on ScBi3(MoO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684453
The Materials Project. 2020. "Materials Data on ScBi3(MoO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684453. https://www.osti.gov/servlets/purl/1684453. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684453,
title = {Materials Data on ScBi3(MoO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScBi3(MoO6)2 crystallizes in the monoclinic C2/c 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 2.10–2.28 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra.},
doi = {10.17188/1684453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}