Materials Data on Cs3LaBr6 by Materials Project

doi:10.17188/1652235

Title: Materials Data on Cs3LaBr6 by Materials Project

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Abstract

Cs3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.97 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.99 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213905

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; Cs3LaBr6; Br-Cs-La

OSTI Identifier:: 1652235

DOI:: https://doi.org/10.17188/1652235

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                    The Materials Project. Materials Data on Cs3LaBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652235.

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                    The Materials Project. Materials Data on Cs3LaBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652235

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                    The Materials Project. 2020.  
"Materials Data on Cs3LaBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652235.  https://www.osti.gov/servlets/purl/1652235. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1652235,

  title        = {Materials Data on Cs3LaBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.97 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.99 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.},

  doi          = {10.17188/1652235},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652235

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