Materials Data on Hf7Tl18Pb2S25 by Materials Project

doi:10.17188/1705245

Title: Materials Data on Hf7Tl18Pb2S25 by Materials Project

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Abstract

Hf7Tl18Pb2S25 is Krennerite-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.46–2.67 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent S2- atoms to form edge-sharing HfS6 octahedra. All Hf–S bond lengths are 2.56 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.85–3.45 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.38 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.77 Å) and three longer (3.40 Å) Pb–S bond lengths. There are five inequivalent S2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204271

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; Hf7Tl18Pb2S25; Hf-Pb-S-Tl

OSTI Identifier:: 1705245

DOI:: https://doi.org/10.17188/1705245

Citation Formats


                    The Materials Project. Materials Data on Hf7Tl18Pb2S25 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705245.

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                    The Materials Project. Materials Data on Hf7Tl18Pb2S25 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705245

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                    The Materials Project. 2019.  
"Materials Data on Hf7Tl18Pb2S25 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705245.  https://www.osti.gov/servlets/purl/1705245. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1705245,

  title        = {Materials Data on Hf7Tl18Pb2S25 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf7Tl18Pb2S25 is Krennerite-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.46–2.67 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent S2- atoms to form edge-sharing HfS6 octahedra. All Hf–S bond lengths are 2.56 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.85–3.45 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.38 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.77 Å) and three longer (3.40 Å) Pb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Hf4+ and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the third S2- site, S2- is bonded in an octahedral geometry to six equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+, four Tl1+, and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+, three Tl1+, and one Pb2+ atom.},

  doi          = {10.17188/1705245},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1705245

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