Materials Data on AgSbTe2 by Materials Project

doi:10.17188/1739310

Title: Materials Data on AgSbTe2 by Materials Project

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Abstract

AgSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one antimony molecule and one Ag2SbTe4 framework. In the Ag2SbTe4 framework, Ag1+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Ag–Te bond lengths. Sb3+ is bonded in a square co-planar geometry to four Te2- atoms. All Sb–Te bond lengths are 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form TeAg2Sb2Te2 octahedra that share corners with six equivalent TeAg2Sb2Te2 octahedra and edges with eight TeAg4Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.07 Å. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Te2- atoms to form TeAg4Te2 octahedra that share corners with six equivalent TeAg4Te2 octahedra and edges with eight TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.03 Å. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1229025

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; AgSbTe2; Ag-Sb-Te

OSTI Identifier:: 1739310

DOI:: https://doi.org/10.17188/1739310

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                    The Materials Project. Materials Data on AgSbTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739310.

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                    The Materials Project. Materials Data on AgSbTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739310

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                    The Materials Project. 2020.  
"Materials Data on AgSbTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739310.  https://www.osti.gov/servlets/purl/1739310. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1739310,

  title        = {Materials Data on AgSbTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgSbTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one antimony molecule and one Ag2SbTe4 framework. In the Ag2SbTe4 framework, Ag1+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Ag–Te bond lengths. Sb3+ is bonded in a square co-planar geometry to four Te2- atoms. All Sb–Te bond lengths are 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form TeAg2Sb2Te2 octahedra that share corners with six equivalent TeAg2Sb2Te2 octahedra and edges with eight TeAg4Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.07 Å. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Te2- atoms to form TeAg4Te2 octahedra that share corners with six equivalent TeAg4Te2 octahedra and edges with eight TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Te bond lengths are 3.03 Å. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Sb3+, and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeAg2Sb2Te2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Ag bond lengths are 3.03 Å. Both Te–Te bond lengths are 3.07 Å. In the fourth Te2- site, Te2- is bonded to six Te2- atoms to form corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1739310},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1739310

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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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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

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