Materials Data on Cs3ScCl6 by Materials Project

doi:10.17188/1726886

Title: Materials Data on Cs3ScCl6 by Materials Project

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Abstract

Cs3ScCl6 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 3.42–3.82 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 3.49–3.85 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.49–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (2.53 Å) Sc–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1203917

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; Cs3ScCl6; Cl-Cs-Sc

OSTI Identifier:: 1726886

DOI:: https://doi.org/10.17188/1726886

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                    The Materials Project. Materials Data on Cs3ScCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726886.

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                    The Materials Project. Materials Data on Cs3ScCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726886

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                    The Materials Project. 2020.  
"Materials Data on Cs3ScCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726886.  https://www.osti.gov/servlets/purl/1726886. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1726886,

  title        = {Materials Data on Cs3ScCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3ScCl6 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 3.42–3.82 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 3.49–3.85 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.49–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (2.53 Å) Sc–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.},

  doi          = {10.17188/1726886},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1726886

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