Materials Data on Ho(Mo3S4)2 by Materials Project

doi:10.17188/1748750

Title: Materials Data on Ho(Mo3S4)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:: 2020-05-02

Other Number(s):: mp-36662

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; crystal structure; Ho(Mo3S4)2; Ho-Mo-S

OSTI Identifier:: 1748750

DOI:: https://doi.org/10.17188/1748750

Citation Formats


                    Materials Data on Ho(Mo3S4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748750.

Copy to clipboard


                    Materials Data on Ho(Mo3S4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748750

Copy to clipboard


                    2020.  
"Materials Data on Ho(Mo3S4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748750.  https://www.osti.gov/servlets/purl/1748750. Pub date:Sat May 02 20:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1748750,

  title        = {Materials Data on Ho(Mo3S4)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          = {10.17188/1748750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1748750

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ho(Mo3S4)2 (SG:148) 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 In(Mo3S4)2 by Materials Project

Dataset

In(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (3.16 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second S2- site, S2-more »« less
Materials Data on Ba(Mo3S4)2 by Materials Project

Dataset

BaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ba–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2-more »« less
Materials Data on Yb(Mo3S4)2 by Materials Project

Dataset

YbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.73 Å) and six longer (3.07 Å) Yb–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2-more »« less
Materials Data on Sr(Mo3S4)2 by Materials Project

Dataset

Sr(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.86 Å) and six longer (3.17 Å) Sr–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2-more »« less

Similar Records