Materials Data on Hf(TlTe)4 by Materials Project

doi:10.17188/1316593

Title: Materials Data on Hf(TlTe)4 by Materials Project

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Abstract

Hf(TlTe)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Te2- atoms to form face-sharing HfTe6 octahedra. There are three shorter (2.87 Å) and three longer (3.01 Å) Hf–Te bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent Te2- atoms to form face-sharing HfTe6 octahedra. All Hf–Te bond lengths are 2.93 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent Te2- atoms. There are one shorter (3.59 Å) and one longer (3.77 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.27–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to three Tl1+ and seven Te2- atoms. The Tl–Tl bond length is 3.63 Å. There are a spread of Tl–Te bond distances ranging from 3.39–3.95 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Hf4+ and six Tl1+ atoms. In the second Te2- site, Te2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-984696

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; Hf(TlTe)4; Hf-Te-Tl

OSTI Identifier:: 1316593

DOI:: https://doi.org/10.17188/1316593

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                    The Materials Project. Materials Data on Hf(TlTe)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316593.

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                    The Materials Project. Materials Data on Hf(TlTe)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316593

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                    The Materials Project. 2020.  
"Materials Data on Hf(TlTe)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316593.  https://www.osti.gov/servlets/purl/1316593. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1316593,

  title        = {Materials Data on Hf(TlTe)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf(TlTe)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Te2- atoms to form face-sharing HfTe6 octahedra. There are three shorter (2.87 Å) and three longer (3.01 Å) Hf–Te bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent Te2- atoms to form face-sharing HfTe6 octahedra. All Hf–Te bond lengths are 2.93 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent Te2- atoms. There are one shorter (3.59 Å) and one longer (3.77 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.27–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to three Tl1+ and seven Te2- atoms. The Tl–Tl bond length is 3.63 Å. There are a spread of Tl–Te bond distances ranging from 3.39–3.95 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Hf4+ and six Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Hf4+ and four equivalent Tl1+ atoms.},

  doi          = {10.17188/1316593},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316593

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