Materials Data on CdAs2C4SN4(OF6)2 by Materials Project

doi:10.17188/1281036

Title: Materials Data on CdAs2C4SN4(OF6)2 by Materials Project

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Abstract

CdC4AsN4S(OF3)2AsF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CdC4AsN4S(OF3)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are four 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 each CdC4AsN4S(OF3)2 cluster, Cd2+ is bonded in a 7-coordinate geometry to four N+2.50-, one O2-, and two equivalent F1- atoms. There are a spread of Cd–N bond distances ranging from 2.34–2.46 Å. The Cd–O bond length is 2.34 Å. Both Cd–F bond lengths are 2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-651073

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; CdAs2C4SN4(OF6)2; As-C-Cd-F-N-O-S

OSTI Identifier:: 1281036

DOI:: https://doi.org/10.17188/1281036

Citation Formats


                    The Materials Project. Materials Data on CdAs2C4SN4(OF6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281036.

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                    The Materials Project. Materials Data on CdAs2C4SN4(OF6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281036

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                    The Materials Project. 2020.  
"Materials Data on CdAs2C4SN4(OF6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281036.  https://www.osti.gov/servlets/purl/1281036. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1281036,

  title        = {Materials Data on CdAs2C4SN4(OF6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC4AsN4S(OF3)2AsF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CdC4AsN4S(OF3)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are four 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 each CdC4AsN4S(OF3)2 cluster, Cd2+ is bonded in a 7-coordinate geometry to four N+2.50-, one O2-, and two equivalent F1- atoms. There are a spread of Cd–N bond distances ranging from 2.34–2.46 Å. The Cd–O bond length is 2.34 Å. Both Cd–F bond lengths are 2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.16 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are three inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. In the third N+2.50- site, N+2.50- is bonded in a 1-coordinate geometry to one Cd2+ and one C4+ atom. S2- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four 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 distorted single-bond geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},

  doi          = {10.17188/1281036},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281036

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