Materials Data on Rb2Ag(AsSe2)3 by Materials Project

doi:10.17188/1266316

Title: Materials Data on Rb2Ag(AsSe2)3 by Materials Project

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Abstract

Rb2Ag(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.54–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–3.93 Å. Ag1+ is bonded to four Se2- atoms to form edge-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.67–2.82 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.50 Å. There are six inequivalent Se2- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-541916

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; Rb2Ag(AsSe2)3; Ag-As-Rb-Se

OSTI Identifier:: 1266316

DOI:: https://doi.org/10.17188/1266316

Citation Formats


                    The Materials Project. Materials Data on Rb2Ag(AsSe2)3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1266316.

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                    The Materials Project. Materials Data on Rb2Ag(AsSe2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266316

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                    The Materials Project. 2017.  
"Materials Data on Rb2Ag(AsSe2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266316.  https://www.osti.gov/servlets/purl/1266316. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1266316,

  title        = {Materials Data on Rb2Ag(AsSe2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Ag(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.54–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–3.93 Å. Ag1+ is bonded to four Se2- atoms to form edge-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.67–2.82 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and two As3+ atoms to form distorted corner-sharing SeRb2As2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent Ag1+, and one As3+ atom.},

  doi          = {10.17188/1266316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1266316

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