Materials Data on Cs(SbSe2)2 by Materials Project

doi:10.17188/1206515

Title: Materials Data on Cs(SbSe2)2 by Materials Project

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Abstract

Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-3312

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; Cs(SbSe2)2; Cs-Sb-Se

OSTI Identifier:: 1206515

DOI:: https://doi.org/10.17188/1206515

Citation Formats


                    The Materials Project. Materials Data on Cs(SbSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206515.

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                    The Materials Project. Materials Data on Cs(SbSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206515

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                    The Materials Project. 2020.  
"Materials Data on Cs(SbSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206515.  https://www.osti.gov/servlets/purl/1206515. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1206515,

  title        = {Materials Data on Cs(SbSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.},

  doi          = {10.17188/1206515},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206515

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