Materials Data on NaIn(NF3)2 by Materials Project

doi:10.17188/1736449

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

Dataset
Other Related Research

Abstract

NaInF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one NaInF6 framework. In the NaInF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.25 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Na1+ and one In3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1205660

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; NaIn(NF3)2; F-In-N-Na

OSTI Identifier:: 1736449

DOI:: https://doi.org/10.17188/1736449

Citation Formats


                    The Materials Project. Materials Data on NaIn(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1736449.

Copy to clipboard


                    The Materials Project. Materials Data on NaIn(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1736449

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaIn(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1736449.  https://www.osti.gov/servlets/purl/1736449. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1736449,

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

  author       = {The Materials Project},

  abstractNote = {NaInF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one NaInF6 framework. In the NaInF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.25 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Na1+ and one In3+ atom.},

  doi          = {10.17188/1736449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1736449

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on NaIn(WO4)2 (SG:13) 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 NaIn(MoO4)2 by Materials Project

Dataset The Materials Project

NaIn(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners withmore »« less
Materials Data on NaIn(SiO3)2 by Materials Project

Dataset The Materials Project

NaInSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with twomore »« less
Materials Data on NaIn(GeO3)2 by Materials Project

Dataset The Materials Project

NaIn(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.94 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with twomore »« less
Materials Data on NaIn(WO4)2 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

Similar Records