Materials Data on C12SeF10 by Materials Project

doi:10.17188/1268888

Title: Materials Data on C12SeF10 by Materials Project

Abstract

(CF)4C8SeF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of eight fluoromethane molecules and one C8SeF6 ribbon oriented in the (0, 1, 0) direction. In the C8SeF6 ribbon, there are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the sixth C1+ site, C1+ is bonded in a distortedmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-555582

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; C12SeF10; C-F-Se

OSTI Identifier:: 1268888

DOI:: 10.17188/1268888

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                    The Materials Project. Materials Data on C12SeF10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268888.

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                    The Materials Project. Materials Data on C12SeF10 by Materials Project.  United States.  doi:10.17188/1268888.

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                    The Materials Project. 2020.  
"Materials Data on C12SeF10 by Materials Project".  United States.  doi:10.17188/1268888.  https://www.osti.gov/servlets/purl/1268888. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268888,

  title        = {Materials Data on C12SeF10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CF)4C8SeF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of eight fluoromethane molecules and one C8SeF6 ribbon oriented in the (0, 1, 0) direction. In the C8SeF6 ribbon, there are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the sixth C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the eighth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. Se2- is bonded in a 2-coordinate geometry to two C1+ and seven F1- atoms. There are a spread of Se–F bond distances ranging from 3.12–3.58 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C1+ and two equivalent Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom.},

  doi          = {10.17188/1268888},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)