Materials Data on CsSbS6 by Materials Project

doi:10.17188/1202770

Title: Materials Data on CsSbS6 by Materials Project

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Abstract

CsSbS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.03 Å. Sb3+ is bonded in a see-saw-like geometry to four S+0.67- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.74 Å. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the second S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.08 Å. In the third S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sb3+ atoms. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the sixth S+0.67- site, S+0.67-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-28701

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; CsSbS6; Cs-S-Sb

OSTI Identifier:: 1202770

DOI:: https://doi.org/10.17188/1202770

Citation Formats


                    The Materials Project. Materials Data on CsSbS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202770.

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                    The Materials Project. Materials Data on CsSbS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202770

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                    The Materials Project. 2020.  
"Materials Data on CsSbS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202770.  https://www.osti.gov/servlets/purl/1202770. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1202770,

  title        = {Materials Data on CsSbS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSbS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.03 Å. Sb3+ is bonded in a see-saw-like geometry to four S+0.67- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.74 Å. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the second S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.08 Å. In the third S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sb3+ atoms. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the sixth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two S+0.67- atoms.},

  doi          = {10.17188/1202770},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202770

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