Materials Data on KIn5S8 by Materials Project

doi:10.17188/1197419

Title: Materials Data on KIn5S8 by Materials Project

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Abstract

KIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.32 Å) and four longer (3.78 Å) K–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.80 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-22199

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; KIn5S8; In-K-S

OSTI Identifier:: 1197419

DOI:: https://doi.org/10.17188/1197419

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                    The Materials Project. Materials Data on KIn5S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197419.

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                    The Materials Project. Materials Data on KIn5S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197419

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                    The Materials Project. 2020.  
"Materials Data on KIn5S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197419.  https://www.osti.gov/servlets/purl/1197419. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197419,

  title        = {Materials Data on KIn5S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.32 Å) and four longer (3.78 Å) K–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.80 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms.},

  doi          = {10.17188/1197419},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197419

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