Materials Data on CuAs4S3Cl by Materials Project

doi:10.17188/1270216

Title: Materials Data on CuAs4S3Cl by Materials Project

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Abstract

CuAs4S3Cl crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two CuAs4S3Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.26 Å. Both Cu–Cl bond lengths are 2.40 Å. There are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-558199

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; CuAs4S3Cl; As-Cl-Cu-S

OSTI Identifier:: 1270216

DOI:: https://doi.org/10.17188/1270216

Citation Formats


                    The Materials Project. Materials Data on CuAs4S3Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270216.

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                    The Materials Project. Materials Data on CuAs4S3Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1270216

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                    The Materials Project. 2020.  
"Materials Data on CuAs4S3Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1270216.  https://www.osti.gov/servlets/purl/1270216. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1270216,

  title        = {Materials Data on CuAs4S3Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuAs4S3Cl crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two CuAs4S3Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.26 Å. Both Cu–Cl bond lengths are 2.40 Å. There are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Cu1+ atoms.},

  doi          = {10.17188/1270216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270216

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