Materials Data on CuAs12P4S12Cl by Materials Project

doi:10.17188/1749311

Title: Materials Data on CuAs12P4S12Cl by Materials Project

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Abstract

(Cu)2(As3PS3)8Cl2 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four copper molecules, four hydrochloric acid molecules, and sixteen As3PS3 clusters. In each As3PS3 cluster, there are three inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.10 Å) and one longer (2.11 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1197298

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; CuAs12P4S12Cl; As-Cl-Cu-P-S

OSTI Identifier:: 1749311

DOI:: https://doi.org/10.17188/1749311

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                    The Materials Project. Materials Data on CuAs12P4S12Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749311.

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                    The Materials Project. Materials Data on CuAs12P4S12Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1749311

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                    The Materials Project. 2020.  
"Materials Data on CuAs12P4S12Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1749311.  https://www.osti.gov/servlets/purl/1749311. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1749311,

  title        = {Materials Data on CuAs12P4S12Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Cu)2(As3PS3)8Cl2 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four copper molecules, four hydrochloric acid molecules, and sixteen As3PS3 clusters. In each As3PS3 cluster, there are three inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.10 Å) and one longer (2.11 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom.},

  doi          = {10.17188/1749311},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749311

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