Materials Data on RbCd4As3 by Materials Project

doi:10.17188/1694564

Title: Materials Data on RbCd4As3 by Materials Project

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Abstract

RbCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent As3- atoms to form RbAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent RbAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Rb–As bond lengths are 3.57 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent RbAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (2.71 Å) and one longer (3.23 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.68 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Rb1+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1086664

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; RbCd4As3; As-Cd-Rb

OSTI Identifier:: 1694564

DOI:: https://doi.org/10.17188/1694564

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                    The Materials Project. Materials Data on RbCd4As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694564.

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                    The Materials Project. Materials Data on RbCd4As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694564

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                    The Materials Project. 2020.  
"Materials Data on RbCd4As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694564.  https://www.osti.gov/servlets/purl/1694564. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1694564,

  title        = {Materials Data on RbCd4As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent As3- atoms to form RbAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent RbAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Rb–As bond lengths are 3.57 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent RbAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (2.71 Å) and one longer (3.23 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.68 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms.},

  doi          = {10.17188/1694564},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694564

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