Materials Data on Tl(WO3)3 (SG:183) by Materials Project

doi:10.17188/1297616

Title: Materials Data on Tl(WO3)3 (SG:183) 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

Publication Date:: 2016-04-22

Other Number(s):: mp-767458

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Tl-W; O9 Tl1 W3; crystal structure; electronic bandstructure

OSTI Identifier:: 1297616

DOI:: https://doi.org/10.17188/1297616

Citation Formats


                    Materials Data on Tl(WO3)3 (SG:183) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1297616.

Copy to clipboard


                    Materials Data on Tl(WO3)3 (SG:183) by Materials Project.  United States.  doi:https://doi.org/10.17188/1297616

Copy to clipboard


                    2016.  
"Materials Data on Tl(WO3)3 (SG:183) by Materials Project".  United States.  doi:https://doi.org/10.17188/1297616.  https://www.osti.gov/servlets/purl/1297616. Pub date:Fri Apr 22 00:00:00 EDT 2016

Copy to clipboard


                    
@article{osti_1297616,

  title        = {Materials Data on Tl(WO3)3 (SG:183) by 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          = {10.17188/1297616},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1297616

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Tl(WO3)3 by Materials Project

Dataset

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 Tl(WO3)6 by Materials Project

Dataset

Tl(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent TlO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is four shorter (1.93 Å) and two longer (1.96 Å) W–O bond length. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All Tl–O bond lengths are 3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- ismore »« less
Materials Data on Cs(WO3)3 (SG:191) by Materials Project

Dataset

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 KLi(WO3)3 (SG:9) by Materials Project

Dataset

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 LaW9O28 (SG:183) by Materials Project

Dataset

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