Materials Data on TcAg3 by Materials Project

doi:10.17188/1316371

Title: Materials Data on TcAg3 by Materials Project

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Abstract

TcAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc3- is bonded to twelve Ag1+ atoms to form TcAg12 cuboctahedra that share corners with four equivalent TcAg12 cuboctahedra, corners with eight equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen equivalent AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are eight shorter (2.88 Å) and four longer (3.01 Å) Tc–Ag bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with twelve equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.01 Å) Ag–Ag bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight equivalent Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with four equivalent AgTc4Ag8 cuboctahedra, corners with eight equivalent TcAg12 cuboctahedra, edges with twenty-four AgTc4Ag8 cuboctahedra, faces with six equivalent TcAg12 cuboctahedra, and facesmore » with twelve AgTc4Ag8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-981749

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; TcAg3; Ag-Tc

OSTI Identifier:: 1316371

DOI:: https://doi.org/10.17188/1316371

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                    The Materials Project. Materials Data on TcAg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316371.

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                    The Materials Project. Materials Data on TcAg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316371

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                    The Materials Project. 2020.  
"Materials Data on TcAg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316371.  https://www.osti.gov/servlets/purl/1316371. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1316371,

  title        = {Materials Data on TcAg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TcAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc3- is bonded to twelve Ag1+ atoms to form TcAg12 cuboctahedra that share corners with four equivalent TcAg12 cuboctahedra, corners with eight equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen equivalent AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are eight shorter (2.88 Å) and four longer (3.01 Å) Tc–Ag bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with twelve equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.01 Å) Ag–Ag bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight equivalent Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with four equivalent AgTc4Ag8 cuboctahedra, corners with eight equivalent TcAg12 cuboctahedra, edges with twenty-four AgTc4Ag8 cuboctahedra, faces with six equivalent TcAg12 cuboctahedra, and faces with twelve AgTc4Ag8 cuboctahedra.},

  doi          = {10.17188/1316371},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316371

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