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Title: Materials Data on Bi4(BO4)3 by Materials Project

Abstract

Bi4(BO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are four inequivalent Bi+3.75+ sites. In the first Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the second Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. In the third Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.91 Å. In the fourth Bi+3.75+more » site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the second O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.75+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769061
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; Bi4(BO4)3; B-Bi-O
OSTI Identifier:
1298634
DOI:
10.17188/1298634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Bi4(BO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298634.
Persson, Kristin, & Project, Materials. Materials Data on Bi4(BO4)3 by Materials Project. United States. doi:10.17188/1298634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Bi4(BO4)3 by Materials Project". United States. doi:10.17188/1298634. https://www.osti.gov/servlets/purl/1298634. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1298634,
title = {Materials Data on Bi4(BO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Bi4(BO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are four inequivalent Bi+3.75+ sites. In the first Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the second Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. In the third Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.91 Å. In the fourth Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the second O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.75+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom.},
doi = {10.17188/1298634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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