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Title: Materials Data on BaBi12Mo4WO34 by Materials Project

Abstract

BaWMo4Bi12O34 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.88 Å. In the second 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 2.15–2.55 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to sixmore » O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.73 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.04 Å. In the fifth 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 2.23–3.09 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.09 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-582874
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; BaBi12Mo4WO34; Ba-Bi-Mo-O-W
OSTI Identifier:
1277013
DOI:
https://doi.org/10.17188/1277013

Citation Formats

The Materials Project. Materials Data on BaBi12Mo4WO34 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1277013.
The Materials Project. Materials Data on BaBi12Mo4WO34 by Materials Project. United States. doi:https://doi.org/10.17188/1277013
The Materials Project. 2017. "Materials Data on BaBi12Mo4WO34 by Materials Project". United States. doi:https://doi.org/10.17188/1277013. https://www.osti.gov/servlets/purl/1277013. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1277013,
title = {Materials Data on BaBi12Mo4WO34 by Materials Project},
author = {The Materials Project},
abstractNote = {BaWMo4Bi12O34 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.88 Å. In the second 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 2.15–2.55 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.73 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.04 Å. In the fifth 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 2.23–3.09 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.09 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms.},
doi = {10.17188/1277013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}