Materials Data on AsC3S3NF10 by Materials Project

doi:10.17188/1743908

Title: Materials Data on AsC3S3NF10 by Materials Project

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Abstract

CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1214763

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; AsC3S3NF10; As-C-F-N-S

OSTI Identifier:: 1743908

DOI:: https://doi.org/10.17188/1743908

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                    The Materials Project. Materials Data on AsC3S3NF10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743908.

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                    The Materials Project. Materials Data on AsC3S3NF10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743908

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                    The Materials Project. 2020.  
"Materials Data on AsC3S3NF10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743908.  https://www.osti.gov/servlets/purl/1743908. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1743908,

  title        = {Materials Data on AsC3S3NF10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.},

  doi          = {10.17188/1743908},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743908

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