Materials Data on Rb3AsSe4 by Materials Project

doi:10.17188/1193044

Title: Materials Data on Rb3AsSe4 by Materials Project

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Abstract

Rb3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent AsSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one AsSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.50–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.88 Å. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one As5+, and one Se2- atom. The Se–Se bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one As5+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-18305

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; Rb3AsSe4; As-Rb-Se

OSTI Identifier:: 1193044

DOI:: https://doi.org/10.17188/1193044

Citation Formats


                    The Materials Project. Materials Data on Rb3AsSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193044.

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                    The Materials Project. Materials Data on Rb3AsSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193044

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                    The Materials Project. 2020.  
"Materials Data on Rb3AsSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193044.  https://www.osti.gov/servlets/purl/1193044. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1193044,

  title        = {Materials Data on Rb3AsSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with five equivalent AsSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one AsSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.50–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.88 Å. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with five equivalent RbSe7 pentagonal bipyramids and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of As–Se bond distances ranging from 2.35–2.38 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+, one As5+, and one Se2- atom. The Se–Se bond length is 3.40 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one As5+ atom. In the third Se2- site, Se2- is bonded to five Rb1+ and one As5+ atom to form edge-sharing SeRb5As octahedra.},

  doi          = {10.17188/1193044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1193044

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