Materials Data on Cs3BiCl6 by Materials Project

doi:10.17188/1275530

Title: Materials Data on Cs3BiCl6 by Materials Project

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Abstract

Cs3BiCl6 crystallizes in the monoclinic C2/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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.03 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Bi–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-570123

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; Cs3BiCl6; Bi-Cl-Cs

OSTI Identifier:: 1275530

DOI:: https://doi.org/10.17188/1275530

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                    The Materials Project. Materials Data on Cs3BiCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275530.

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                    The Materials Project. Materials Data on Cs3BiCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275530

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                    The Materials Project. 2020.  
"Materials Data on Cs3BiCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275530.  https://www.osti.gov/servlets/purl/1275530. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1275530,

  title        = {Materials Data on Cs3BiCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3BiCl6 crystallizes in the monoclinic C2/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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.03 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Bi–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded to four Cs1+ and one Bi3+ atom to form distorted face-sharing ClCs4Bi square pyramids.},

  doi          = {10.17188/1275530},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275530

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