Materials Data on CsSbSe2 by Materials Project

doi:10.17188/1204168

Title: Materials Data on CsSbSe2 by Materials Project

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Abstract

CsSbSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.19 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.08 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-2969

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; CsSbSe2; Cs-Sb-Se

OSTI Identifier:: 1204168

DOI:: https://doi.org/10.17188/1204168

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                    The Materials Project. Materials Data on CsSbSe2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1204168.

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                    The Materials Project. Materials Data on CsSbSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204168

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                    The Materials Project. 2017.  
"Materials Data on CsSbSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204168.  https://www.osti.gov/servlets/purl/1204168. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1204168,

  title        = {Materials Data on CsSbSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSbSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.19 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.08 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 43°.},

  doi          = {10.17188/1204168},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1204168

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