Materials Data on Rb3InS3 by Materials Project

doi:10.17188/1197537

Title: Materials Data on Rb3InS3 by Materials Project

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Abstract

Rb3InS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom tomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-22303

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; Rb3InS3; In-Rb-S

OSTI Identifier:: 1197537

DOI:: https://doi.org/10.17188/1197537

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                    The Materials Project. Materials Data on Rb3InS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197537.

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                    The Materials Project. Materials Data on Rb3InS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197537

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                    The Materials Project. 2020.  
"Materials Data on Rb3InS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197537.  https://www.osti.gov/servlets/purl/1197537. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1197537,

  title        = {Materials Data on Rb3InS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3InS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing SRb6In pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Rb1+ and two equivalent In3+ atoms.},

  doi          = {10.17188/1197537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197537

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