Materials Data on Ba7B4Se13 by Materials Project

doi:10.17188/1277044

Title: Materials Data on Ba7B4Se13 by Materials Project

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Abstract

Ba7B4Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.56 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.56 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–1.99 Å. In the second B3+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-583221

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; Ba7B4Se13; B-Ba-Se

OSTI Identifier:: 1277044

DOI:: https://doi.org/10.17188/1277044

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                    The Materials Project. Materials Data on Ba7B4Se13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277044.

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                    The Materials Project. Materials Data on Ba7B4Se13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277044

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                    The Materials Project. 2020.  
"Materials Data on Ba7B4Se13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277044.  https://www.osti.gov/servlets/purl/1277044. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1277044,

  title        = {Materials Data on Ba7B4Se13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba7B4Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.56 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.62 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.56 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–1.99 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.96–2.00 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.},

  doi          = {10.17188/1277044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1277044

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