Materials Data on K2TeS3 by Materials Project

doi:10.17188/1204170

Title: Materials Data on K2TeS3 by Materials Project

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Abstract

K2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.21–3.66 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of K–S bond distances ranging from 3.20–3.35 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second S2- site, S2- is bonded to five K1+ and one Te4+ atom to form distorted SK5Te octahedra that share corners with four equivalent SK5Te octahedra, a cornercorner with one SK4Te trigonal bipyramid, edges with two equivalent SK5Te octahedra, and edges with five equivalent SK4Te trigonalmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-29692

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; K2TeS3; K-S-Te

OSTI Identifier:: 1204170

DOI:: https://doi.org/10.17188/1204170

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                    The Materials Project. Materials Data on K2TeS3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1204170.

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                    The Materials Project. Materials Data on K2TeS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204170

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                    The Materials Project. 2017.  
"Materials Data on K2TeS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204170.  https://www.osti.gov/servlets/purl/1204170. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1204170,

  title        = {Materials Data on K2TeS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.21–3.66 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of K–S bond distances ranging from 3.20–3.35 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second S2- site, S2- is bonded to five K1+ and one Te4+ atom to form distorted SK5Te octahedra that share corners with four equivalent SK5Te octahedra, a cornercorner with one SK4Te trigonal bipyramid, edges with two equivalent SK5Te octahedra, and edges with five equivalent SK4Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the third S2- site, S2- is bonded to four K1+ and one Te4+ atom to form distorted SK4Te trigonal bipyramids that share a cornercorner with one SK5Te octahedra, corners with four equivalent SK4Te trigonal bipyramids, and edges with five equivalent SK5Te octahedra. The corner-sharing octahedral tilt angles are 19°.},

  doi          = {10.17188/1204170},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1204170

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