Materials Data on ZnAs2C4(NF9)2 by Materials Project

doi:10.17188/1700197

Title: Materials Data on ZnAs2C4(NF9)2 by Materials Project

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Abstract

ZnC2As2(NF6)2(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one ZnC2As2(NF6)2 sheet oriented in the (0, 0, 1) direction. In the ZnC2As2(NF6)2 sheet, Zn2+ is bonded to two equivalent N3- and four F1- atoms to form ZnN2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Zn–N bond lengths are 2.01 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zn–F bond lengths. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.15 Å. As3+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnN2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- ismore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1207554

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-C-F-N-Zn; ZnAs2C4(NF9)2; crystal structure

OSTI Identifier:: 1700197

DOI:: https://doi.org/10.17188/1700197

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                    Materials Data on ZnAs2C4(NF9)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1700197.

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                    Materials Data on ZnAs2C4(NF9)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700197

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                    2020.  
"Materials Data on ZnAs2C4(NF9)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700197.  https://www.osti.gov/servlets/purl/1700197. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1700197,

  title        = {Materials Data on ZnAs2C4(NF9)2 by Materials Project},

  
  abstractNote = {ZnC2As2(NF6)2(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one ZnC2As2(NF6)2 sheet oriented in the (0, 0, 1) direction. In the ZnC2As2(NF6)2 sheet, Zn2+ is bonded to two equivalent N3- and four F1- atoms to form ZnN2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Zn–N bond lengths are 2.01 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zn–F bond lengths. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.15 Å. As3+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnN2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As3+ atom.},

  doi          = {10.17188/1700197},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1700197

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