Materials Data on Ta2PdS6 by Materials Project

doi:10.17188/1308102

Title: Materials Data on Ta2PdS6 by Materials Project

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Abstract

Ta2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdS6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven S2- atoms to form a mixture of distorted face and edge-sharing TaS7 pentagonal bipyramids. There are six shorter (2.50 Å) and one longer (2.62 Å) Ta–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-8435

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; Ta2PdS6; Pd-S-Ta

OSTI Identifier:: 1308102

DOI:: https://doi.org/10.17188/1308102

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                    The Materials Project. Materials Data on Ta2PdS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308102.

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                    The Materials Project. Materials Data on Ta2PdS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308102

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                    The Materials Project. 2020.  
"Materials Data on Ta2PdS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308102.  https://www.osti.gov/servlets/purl/1308102. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1308102,

  title        = {Materials Data on Ta2PdS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2PdS6 sheet oriented in the (2, 0, -1) direction. Ta5+ is bonded to seven S2- atoms to form a mixture of distorted face and edge-sharing TaS7 pentagonal bipyramids. There are six shorter (2.50 Å) and one longer (2.62 Å) Ta–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.},

  doi          = {10.17188/1308102},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308102

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