Materials Data on Ta2PdSe6 by Materials Project

doi:10.17188/1308103

Title: Materials Data on Ta2PdSe6 by Materials Project

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Abstract

Ta2PdSe6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdSe6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-8436

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; Ta2PdSe6; Pd-Se-Ta

OSTI Identifier:: 1308103

DOI:: https://doi.org/10.17188/1308103

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                    The Materials Project. Materials Data on Ta2PdSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308103.

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                    The Materials Project. Materials Data on Ta2PdSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308103

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                    The Materials Project. 2020.  
"Materials Data on Ta2PdSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308103.  https://www.osti.gov/servlets/purl/1308103. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1308103,

  title        = {Materials Data on Ta2PdSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2PdSe6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdSe6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.},

  doi          = {10.17188/1308103},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1308103

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