Materials Data on K2S5 by Materials Project

doi:10.17188/1281867

Title: Materials Data on K2S5 by Materials Project

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Abstract

K2S5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.68 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the second S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to three S+0.40- atoms. There are one shorter (2.03 Å) and one longer (2.42 Å) S–S bond lengths. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the fourth S+0.40- site, S+0.40- is bonded to five K1+ and one S+0.40- atom to form a mixture of distorted edge and corner-sharing SK5S octahedra. The corner-sharing octahedra tilt angles range from 2–45°.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-672372

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; K2S5; K-S

OSTI Identifier:: 1281867

DOI:: https://doi.org/10.17188/1281867

Citation Formats


                    The Materials Project. Materials Data on K2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281867.

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                    The Materials Project. Materials Data on K2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281867

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                    The Materials Project. 2020.  
"Materials Data on K2S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281867.  https://www.osti.gov/servlets/purl/1281867. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281867,

  title        = {Materials Data on K2S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2S5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.68 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the second S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to three S+0.40- atoms. There are one shorter (2.03 Å) and one longer (2.42 Å) S–S bond lengths. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the fourth S+0.40- site, S+0.40- is bonded to five K1+ and one S+0.40- atom to form a mixture of distorted edge and corner-sharing SK5S octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the fifth S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to three K1+ and two S+0.40- atoms.},

  doi          = {10.17188/1281867},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1281867

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