Materials Data on Cs2CeAsS3Cl2 by Materials Project

doi:10.17188/1276444

Title: Materials Data on Cs2CeAsS3Cl2 by Materials Project

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Abstract

Cs2CeAsS3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to three S2- and four Cl1- atoms to form distorted corner-sharing CsS3Cl4 pentagonal bipyramids. There are one shorter (3.48 Å) and two longer (3.57 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.84 Å. Ce3+ is bonded in a 9-coordinate geometry to seven S2- and two Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.42 Å. Both Ce–Cl bond lengths are 2.90 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, three equivalent Ce3+, and one As3+ atom. In the second S2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-572902

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; Cs2CeAsS3Cl2; As-Ce-Cl-Cs-S

OSTI Identifier:: 1276444

DOI:: https://doi.org/10.17188/1276444

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                    The Materials Project. Materials Data on Cs2CeAsS3Cl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276444.

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                    The Materials Project. Materials Data on Cs2CeAsS3Cl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276444

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                    The Materials Project. 2020.  
"Materials Data on Cs2CeAsS3Cl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276444.  https://www.osti.gov/servlets/purl/1276444. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276444,

  title        = {Materials Data on Cs2CeAsS3Cl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2CeAsS3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to three S2- and four Cl1- atoms to form distorted corner-sharing CsS3Cl4 pentagonal bipyramids. There are one shorter (3.48 Å) and two longer (3.57 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.84 Å. Ce3+ is bonded in a 9-coordinate geometry to seven S2- and two Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.42 Å. Both Ce–Cl bond lengths are 2.90 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, three equivalent Ce3+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Ce3+, and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.},

  doi          = {10.17188/1276444},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276444

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