Materials Data on Ta2Fe(NF2)6 by Materials Project

doi:10.17188/1681526

Title: Materials Data on Ta2Fe(NF2)6 by Materials Project

Dataset
Other Related Research

Abstract

(TaF6)2FeN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four FeN6 clusters and eight TaF6 clusters. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+0.17- atoms. All Fe–N bond lengths are 2.01 Å. N+0.17- is bonded in a single-bond geometry to one Fe3+ atom. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190747

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; Ta2Fe(NF2)6; F-Fe-N-Ta

OSTI Identifier:: 1681526

DOI:: https://doi.org/10.17188/1681526

Citation Formats


                    The Materials Project. Materials Data on Ta2Fe(NF2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681526.

Copy to clipboard


                    The Materials Project. Materials Data on Ta2Fe(NF2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681526

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ta2Fe(NF2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681526.  https://www.osti.gov/servlets/purl/1681526. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1681526,

  title        = {Materials Data on Ta2Fe(NF2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(TaF6)2FeN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four FeN6 clusters and eight TaF6 clusters. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+0.17- atoms. All Fe–N bond lengths are 2.01 Å. N+0.17- is bonded in a single-bond geometry to one Fe3+ atom. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.},

  doi          = {10.17188/1681526},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1681526

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on CoP2H18(NF2)6 (SG:1) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on BC24Br(NF2)6 by Materials Project

Dataset The Materials Project

(C)6BC6N6Br(CF)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight fluoromethane molecules, twenty-four methane molecules, and four BC6N6Br clusters. In each BC6N6Br cluster, B3+ is bonded in a tetrahedral geometry to three N3- and one Br1- atom. There is one shorter (1.48 Å) and two longer (1.49 Å) B–N bond length. The B–Br bond length is 2.06 Å. There are six inequivalent C+1.17+ sites. In the first C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–Nmore »« less
Materials Data on CoP2H18(NF2)6 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Ta2Ni(NF2)6 by Materials Project

Dataset The Materials Project

(TaF6)2NiN6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four nickel ammine bromide molecules and eight TaF6 clusters. In each TaF6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Ta5+ atom.
Materials Data on BeH8(NF2)2 by Materials Project

Dataset The Materials Project

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bondedmore »« less

Similar Records