Materials Data on AgSbTe2 by Materials Project

doi:10.17188/1738765

Title: Materials Data on AgSbTe2 by Materials Project

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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:: 2019-08-16

Other Number(s):: mp-1247932

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; Ag-Sb-Te; AgSbTe2; crystal structure

OSTI Identifier:: 1738765

DOI:: https://doi.org/10.17188/1738765

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                    Materials Data on AgSbTe2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1738765.

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                    Materials Data on AgSbTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738765

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                    2019.  
"Materials Data on AgSbTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738765.  https://www.osti.gov/servlets/purl/1738765. Pub date:Fri Aug 16 00:00:00 EDT 2019

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@article{osti_1738765,

  title        = {Materials Data on AgSbTe2 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          = {10.17188/1738765},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1738765

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Materials Data on AgSbTe2 by Materials Project

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AgSbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Ag–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent AgTe6more »« less
Materials Data on AgSbTe2 by Materials Project

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AgSbTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–Te bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on AgSbTe2 by Materials Project

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AgSbTe2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one AgTe sheet oriented in the (0, 0, 1) direction and one SbTe sheet oriented in the (0, 0, 1) direction. In the AgTe sheet, Ag1+ is bonded in a distorted square co-planar geometry to two equivalent Ag1+ and two equivalent Te2- atoms. Both Ag–Ag bond lengths are 3.12 Å. Both Ag–Te bond lengths are 2.89 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms. In the SbTe sheet, Sb3+ is bonded in a linear geometry to two equivalent Te2- atoms.more »« less
Materials Data on AgSbTe2 by Materials Project

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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 AgSbTe2 by Materials Project

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AgSbTe2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ag–Te bond lengths are 3.22 Å. Sb3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Sb–Te bond lengths are 3.27 Å. Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Ag1+ and four equivalent Sb3+ atoms.

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