Materials Data on Be2NiN2(O3F4)2 by Materials Project

doi:10.17188/1663681

Title: Materials Data on Be2NiN2(O3F4)2 by Materials Project

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Abstract

(BeNF4)2NiO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeNF4 clusters and two NiO6 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal planar geometry to three F atoms. There is two shorter (1.42 Å) and one longer (1.73 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.32 Å) and one longer (1.53 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Be atom. In the second F site, F is bonded in a single-bond geometry to one N atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Be and one N atom. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.83 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214968

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; Be2NiN2(O3F4)2; Be-F-N-Ni-O

OSTI Identifier:: 1663681

DOI:: https://doi.org/10.17188/1663681

Citation Formats


                    The Materials Project. Materials Data on Be2NiN2(O3F4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663681.

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                    The Materials Project. Materials Data on Be2NiN2(O3F4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663681

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                    The Materials Project. 2019.  
"Materials Data on Be2NiN2(O3F4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663681.  https://www.osti.gov/servlets/purl/1663681. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663681,

  title        = {Materials Data on Be2NiN2(O3F4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BeNF4)2NiO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BeNF4 clusters and two NiO6 clusters. In each BeNF4 cluster, Be is bonded in a distorted trigonal planar geometry to three F atoms. There is two shorter (1.42 Å) and one longer (1.73 Å) Be–F bond length. N is bonded in a water-like geometry to two F atoms. There is one shorter (1.32 Å) and one longer (1.53 Å) N–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Be atom. In the second F site, F is bonded in a single-bond geometry to one N atom. In the third F site, F is bonded in a single-bond geometry to one Be atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Be and one N atom. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.81 Å) and two longer (1.83 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.},

  doi          = {10.17188/1663681},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1663681

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