Materials Data on AsS(ClF2)3 by Materials Project

doi:10.17188/1269490

Title: Materials Data on AsS(ClF2)3 by Materials Project

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Abstract

AsF6SCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four SCl3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. 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 single-bond geometry to one As5+ 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+ 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+ atom. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) S–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-556705

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; AsS(ClF2)3; As-Cl-F-S

OSTI Identifier:: 1269490

DOI:: https://doi.org/10.17188/1269490

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                    The Materials Project. Materials Data on AsS(ClF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269490.

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                    The Materials Project. Materials Data on AsS(ClF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269490

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                    The Materials Project. 2020.  
"Materials Data on AsS(ClF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269490.  https://www.osti.gov/servlets/purl/1269490. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1269490,

  title        = {Materials Data on AsS(ClF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AsF6SCl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four SCl3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. 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 single-bond geometry to one As5+ 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+ 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+ atom. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) S–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one S4+ atom.},

  doi          = {10.17188/1269490},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1269490

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