Materials Data on TaP4S6Cl5 by Materials Project

doi:10.17188/1269652

Title: Materials Data on TaP4S6Cl5 by Materials Project

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Abstract

TaP4S6Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S6Cl5 clusters. Ta5+ is bonded to one S2- and five Cl1- atoms to form distorted TaSCl5 octahedra that share a cornercorner with one PS4 tetrahedra. The Ta–S bond length is 2.81 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.36 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one TaSCl5 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.13 Å. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-557016

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; TaP4S6Cl5; Cl-P-S-Ta

OSTI Identifier:: 1269652

DOI:: https://doi.org/10.17188/1269652

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                    The Materials Project. Materials Data on TaP4S6Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269652.

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                    The Materials Project. Materials Data on TaP4S6Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269652

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                    The Materials Project. 2020.  
"Materials Data on TaP4S6Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269652.  https://www.osti.gov/servlets/purl/1269652. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269652,

  title        = {Materials Data on TaP4S6Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaP4S6Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4S6Cl5 clusters. Ta5+ is bonded to one S2- and five Cl1- atoms to form distorted TaSCl5 octahedra that share a cornercorner with one PS4 tetrahedra. The Ta–S bond length is 2.81 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.36 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one TaSCl5 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.13 Å. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+ and one P3+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.},

  doi          = {10.17188/1269652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269652

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