Materials Data on CsCS(OF)3 by Materials Project

doi:10.17188/1267969

Title: Materials Data on CsCS(OF)3 by Materials Project

Abstract

CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometrymore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-554592

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CsCS(OF)3; C-Cs-F-O-S

OSTI Identifier:: 1267969

DOI:: 10.17188/1267969

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                    The Materials Project. Materials Data on CsCS(OF)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267969.

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                    The Materials Project. Materials Data on CsCS(OF)3 by Materials Project.  United States.  doi:10.17188/1267969.

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                    The Materials Project. 2020.  
"Materials Data on CsCS(OF)3 by Materials Project".  United States.  doi:10.17188/1267969.  https://www.osti.gov/servlets/purl/1267969. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1267969,

  title        = {Materials Data on CsCS(OF)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1267969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)