Materials Data on K4GeS4 by Materials Project

doi:10.17188/1269451

Title: Materials Data on K4GeS4 by Materials Project

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Abstract

K4GeS4 crystallizes in the cubic P-43n 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 distorted KS6 octahedra that share corners with six KS6 octahedra, corners with three GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of K–S bond distances ranging from 3.21–3.42 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six equivalent KS6 octahedra, corners with three equivalent GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are three shorter (3.31 Å) and three longer (3.40 Å) K–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Ge–S bond lengths are 2.25 Å. In the second Ge4+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-556627

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; K4GeS4; Ge-K-S

OSTI Identifier:: 1269451

DOI:: https://doi.org/10.17188/1269451

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                    The Materials Project. Materials Data on K4GeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269451.

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                    The Materials Project. Materials Data on K4GeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269451

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                    The Materials Project. 2020.  
"Materials Data on K4GeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269451.  https://www.osti.gov/servlets/purl/1269451. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1269451,

  title        = {Materials Data on K4GeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4GeS4 crystallizes in the cubic P-43n 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 distorted KS6 octahedra that share corners with six KS6 octahedra, corners with three GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of K–S bond distances ranging from 3.21–3.42 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six equivalent KS6 octahedra, corners with three equivalent GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are three shorter (3.31 Å) and three longer (3.40 Å) K–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Ge–S bond lengths are 2.25 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve equivalent KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.},

  doi          = {10.17188/1269451},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269451

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