Materials Data on Cd3AsCl3 by Materials Project

doi:10.17188/1202061

Title: Materials Data on Cd3AsCl3 by Materials Project

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Abstract

Cd3AsCl3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Cl1- atoms to form distorted CdAsCl5 octahedra that share corners with eight CdAsCl5 octahedra and edges with two equivalent CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–3.20 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and four Cl1- atoms to form a mixture of corner and edge-sharing CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Cd–As bond lengths are 2.57 Å. There are two shorter (3.16 Å) and two longer (3.24 Å) Cd–Cl bond lengths. In the third Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As3- and three Cl1- atoms. The Cd–As bond length is 2.57 Å. There are two shorter (2.59 Å) and one longer (2.68 Å) Cd–Cl bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are two inequivalent Cl1- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-27899

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; Cd3AsCl3; As-Cd-Cl

OSTI Identifier:: 1202061

DOI:: https://doi.org/10.17188/1202061

Citation Formats


                    The Materials Project. Materials Data on Cd3AsCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202061.

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                    The Materials Project. Materials Data on Cd3AsCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202061

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                    The Materials Project. 2020.  
"Materials Data on Cd3AsCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202061.  https://www.osti.gov/servlets/purl/1202061. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1202061,

  title        = {Materials Data on Cd3AsCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd3AsCl3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Cl1- atoms to form distorted CdAsCl5 octahedra that share corners with eight CdAsCl5 octahedra and edges with two equivalent CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–3.20 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and four Cl1- atoms to form a mixture of corner and edge-sharing CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Cd–As bond lengths are 2.57 Å. There are two shorter (3.16 Å) and two longer (3.24 Å) Cd–Cl bond lengths. In the third Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As3- and three Cl1- atoms. The Cd–As bond length is 2.57 Å. There are two shorter (2.59 Å) and one longer (2.68 Å) Cd–Cl bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.},

  doi          = {10.17188/1202061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202061

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