Materials Data on Cd3AsI3 by Materials Project

doi:10.17188/1283065

Title: Materials Data on Cd3AsI3 by Materials Project

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Abstract

Cd3AsI3 crystallizes in the monoclinic Pm 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 three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.84 Å) and two longer (2.99 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and two I1- atoms to form corner-sharing CdAs2I2 tetrahedra. Both Cd–As bond lengths are 2.60 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third I1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-676464

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; Cd3AsI3; As-Cd-I

OSTI Identifier:: 1283065

DOI:: https://doi.org/10.17188/1283065

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                    The Materials Project. Materials Data on Cd3AsI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283065.

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                    The Materials Project. Materials Data on Cd3AsI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283065

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                    The Materials Project. 2020.  
"Materials Data on Cd3AsI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283065.  https://www.osti.gov/servlets/purl/1283065. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1283065,

  title        = {Materials Data on Cd3AsI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd3AsI3 crystallizes in the monoclinic Pm 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 three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.84 Å) and two longer (2.99 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and two I1- atoms to form corner-sharing CdAs2I2 tetrahedra. Both Cd–As bond lengths are 2.60 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms.},

  doi          = {10.17188/1283065},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283065

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