Materials Data on NaAlH8(NF3)2 by Materials Project

doi:10.17188/1751754

Title: Materials Data on NaAlH8(NF3)2 by Materials Project

Dataset
Other Related Research

Abstract

NaAlF6(NH4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaAlF6 framework. In the NaAlF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.42 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a linear geometry to one Na1+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1189460

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; NaAlH8(NF3)2; Al-F-H-N-Na

OSTI Identifier:: 1751754

DOI:: https://doi.org/10.17188/1751754

Citation Formats


                    The Materials Project. Materials Data on NaAlH8(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751754.

Copy to clipboard


                    The Materials Project. Materials Data on NaAlH8(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751754

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaAlH8(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751754.  https://www.osti.gov/servlets/purl/1751754. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1751754,

  title        = {Materials Data on NaAlH8(NF3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAlF6(NH4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaAlF6 framework. In the NaAlF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.42 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a linear geometry to one Na1+ and one Al3+ atom.},

  doi          = {10.17188/1751754},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1751754

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SnH8(NF3)2 by Materials Project

Dataset The Materials Project

(NH4)2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one tetrafluorostannane;dihydrofluoride molecule.
Materials Data on ZrH8(NF3)2 by Materials Project

Dataset The Materials Project

(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are amore »« less
Materials Data on AsS3(NF3)2 by Materials Project

Dataset The Materials Project

N2S3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometrymore »« less
Materials Data on MnH8(NF3)2 (SG:186) 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 SiH8(NF3)2 by Materials Project

Dataset The Materials Project

(NH4)2SiF6 is Silicon tetrafluoride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of four ammonium molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.72 Å) and three longer (1.73 Å) Si–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

Similar Records