Materials Data on Cs4Zr3S14 by Materials Project

doi:10.17188/1283565

Title: Materials Data on Cs4Zr3S14 by Materials Project

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Abstract

Cs4Zr3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-680246

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; Cs4Zr3S14; Cs-S-Zr

OSTI Identifier:: 1283565

DOI:: https://doi.org/10.17188/1283565

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                    The Materials Project. Materials Data on Cs4Zr3S14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283565.

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                    The Materials Project. Materials Data on Cs4Zr3S14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283565

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                    The Materials Project. 2020.  
"Materials Data on Cs4Zr3S14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283565.  https://www.osti.gov/servlets/purl/1283565. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283565,

  title        = {Materials Data on Cs4Zr3S14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs4Zr3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+, two Zr4+, and one S+1.14- atom. In the sixth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom.},

  doi          = {10.17188/1283565},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283565

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