Materials Data on Bi4(BO4)3 by Materials Project

doi:10.17188/1298634

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

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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 »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-769061

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Bi4(BO4)3; B-Bi-O

OSTI Identifier:: 1298634

DOI:: https://doi.org/10.17188/1298634

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                    The Materials Project. Materials Data on Bi4(BO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298634.

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                    The Materials Project. Materials Data on Bi4(BO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298634

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                    The Materials Project. 2020.  
"Materials Data on Bi4(BO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298634.  https://www.osti.gov/servlets/purl/1298634. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1298634,

  title        = {Materials Data on Bi4(BO4)3 by Materials Project},

  author       = {The Materials Project},

  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         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298634

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