Materials Data on YV(WO4)2 by Materials Project

doi:10.17188/1750656

Title: Materials Data on YV(WO4)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

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-1576090

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-V-W-Y; YV(WO4)2; crystal structure

OSTI Identifier:: 1750656

DOI:: https://doi.org/10.17188/1750656

Citation Formats


                    Materials Data on YV(WO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750656.

Copy to clipboard


                    Materials Data on YV(WO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750656

Copy to clipboard


                    2020.  
"Materials Data on YV(WO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750656.  https://www.osti.gov/servlets/purl/1750656. Pub date:Thu Jun 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1750656,

  title        = {Materials Data on YV(WO4)2 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          = {10.17188/1750656},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1750656

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on YV(WO4)2 (SG:1) 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 YV(WO4)2 (SG:13) 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 YV(SeO4)2 by Materials Project

Dataset

YV(SeO4)2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.45 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.41 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+more »« less
Materials Data on YV(TeO4)2 by Materials Project

Dataset

YV(TeO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.45 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+more »« less
Materials Data on SmCu(WO4)2 by Materials Project

Dataset

SmCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.32 Å. Cu1+ ismore »« less

Similar Records