Materials Data on ZnB2(NF2)4 by Materials Project

doi:10.17188/1725092

Title: Materials Data on ZnB2(NF2)4 by Materials Project

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Abstract

ZnBN3F4BF3NF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron trifluoride molecules; four monofluoroamine molecules; and four ZnBN3F4 ribbons oriented in the (1, 0, 0) direction. In each ZnBN3F4 ribbon, Zn2+ is bonded to three N and two equivalent F1- atoms to form ZnN3F2 square pyramids that share corners with two equivalent BF4 tetrahedra. There are two shorter (2.07 Å) and one longer (2.08 Å) Zn–N bond lengths. Both Zn–F bond lengths are 2.12 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with two equivalent ZnN3F2 square pyramids. There is two shorter (1.37 Å) and two longer (1.50 Å) B–F bond length. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Zn2+ atom. In the second N site, N is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-04-01

Other Number(s):: mp-1199452

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; ZnB2(NF2)4; B-F-N-Zn

OSTI Identifier:: 1725092

DOI:: https://doi.org/10.17188/1725092

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                    The Materials Project. Materials Data on ZnB2(NF2)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1725092.

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                    The Materials Project. Materials Data on ZnB2(NF2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725092

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                    The Materials Project. 2019.  
"Materials Data on ZnB2(NF2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725092.  https://www.osti.gov/servlets/purl/1725092. Pub date:Mon Apr 01 00:00:00 EDT 2019

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@article{osti_1725092,

  title        = {Materials Data on ZnB2(NF2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnBN3F4BF3NF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four boron trifluoride molecules; four monofluoroamine molecules; and four ZnBN3F4 ribbons oriented in the (1, 0, 0) direction. In each ZnBN3F4 ribbon, Zn2+ is bonded to three N and two equivalent F1- atoms to form ZnN3F2 square pyramids that share corners with two equivalent BF4 tetrahedra. There are two shorter (2.07 Å) and one longer (2.08 Å) Zn–N bond lengths. Both Zn–F bond lengths are 2.12 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with two equivalent ZnN3F2 square pyramids. There is two shorter (1.37 Å) and two longer (1.50 Å) B–F bond length. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Zn2+ atom. In the second N site, N is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one B3+ atom.},

  doi          = {10.17188/1725092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1725092

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