Materials Data on Ni(AuF4)2 by Materials Project

doi:10.17188/1711056

Title: Materials Data on Ni(AuF4)2 by Materials Project

Dataset
Other Related Research

Abstract

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

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-22552

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; Ni(AuF4)2; Au-F-Ni

OSTI Identifier:: 1711056

DOI:: https://doi.org/10.17188/1711056

Citation Formats


                    The Materials Project. Materials Data on Ni(AuF4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711056.

Copy to clipboard


                    The Materials Project. Materials Data on Ni(AuF4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711056

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ni(AuF4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711056.  https://www.osti.gov/servlets/purl/1711056. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1711056,

  title        = {Materials Data on Ni(AuF4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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},

  doi          = {10.17188/1711056},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1711056

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ni(AuF4)2 (SG:14) 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 Ba(AuF4)2 by Materials Project

Dataset The Materials Project

Ba(AuF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.82–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to eight F1- atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.65 Å) and four longer (2.80 Å) Ba–F bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bondmore »« less
Materials Data on Cd(AuF4)2 by Materials Project

Dataset The Materials Project

Cd(AuF4)2 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cd–F bond lengths are 2.37 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Cd2+ atom.
Materials Data on Hg(AuF4)2 by Materials Project

Dataset The Materials Project

Hg(AuF4)2 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. Hg2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Hg–F bond lengths are 2.43 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Hg2+ atom.
Materials Data on Zn(AuF4)2 by Materials Project

Dataset The Materials Project

Zn(AuF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. Zn2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.09 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150more »« less

Similar Records