Materials Data on Rb4Re6S13 by Materials Project

doi:10.17188/1264933

Title: Materials Data on Rb4Re6S13 by Materials Project

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Abstract

Rb4Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.75 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.50 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SRb2ReS tetrahedra and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.45 Å. There are seven inequivalent S2- sites. In the first S2- site,more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-541057

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; Rb4Re6S13; Rb-Re-S

OSTI Identifier:: 1264933

DOI:: https://doi.org/10.17188/1264933

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                    The Materials Project. Materials Data on Rb4Re6S13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264933.

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                    The Materials Project. Materials Data on Rb4Re6S13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264933

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                    The Materials Project. 2020.  
"Materials Data on Rb4Re6S13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264933.  https://www.osti.gov/servlets/purl/1264933. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1264933,

  title        = {Materials Data on Rb4Re6S13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb4Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.75 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.50 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SRb2ReS tetrahedra and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.45 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.67+ atoms. In the sixth S2- site, S2- is bonded to two Rb1+, one Re+3.67+, and one S2- atom to form distorted SRb2ReS tetrahedra that share a cornercorner with one ReS5 square pyramid. The S–S bond length is 2.11 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.14 Å.},

  doi          = {10.17188/1264933},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264933

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