Materials Data on TbAgSe2 by Materials Project

doi:10.17188/1316111

Title: Materials Data on TbAgSe2 by Materials Project

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Abstract

TbAgSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent TbSe6 octahedra, edges with four equivalent TbSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Tb–Se bond distances ranging from 2.88–2.90 Å. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent TbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ag–Se bond distances ranging from 2.88–3.19 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tb3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeTb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second Se2- site, Se2- is bonded to three equivalent Tb3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeTb3Ag3 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-979271

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; TbAgSe2; Ag-Se-Tb

OSTI Identifier:: 1316111

DOI:: https://doi.org/10.17188/1316111

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                    The Materials Project. Materials Data on TbAgSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316111.

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                    The Materials Project. Materials Data on TbAgSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316111

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                    The Materials Project. 2020.  
"Materials Data on TbAgSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316111.  https://www.osti.gov/servlets/purl/1316111. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1316111,

  title        = {Materials Data on TbAgSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TbAgSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent TbSe6 octahedra, edges with four equivalent TbSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Tb–Se bond distances ranging from 2.88–2.90 Å. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent TbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ag–Se bond distances ranging from 2.88–3.19 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tb3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeTb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second Se2- site, Se2- is bonded to three equivalent Tb3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeTb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},

  doi          = {10.17188/1316111},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316111

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