Materials Data on K2GeSe3 by Materials Project

doi:10.17188/1313519

Title: Materials Data on K2GeSe3 by Materials Project

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Abstract

K2GeSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with three equivalent KSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–Se bond distances ranging from 3.35–3.53 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.77 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, edges with two equivalent KSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–87°. There are a spread of Ge–Se bond distances ranging from 2.33–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-9692

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; K2GeSe3; Ge-K-Se

OSTI Identifier:: 1313519

DOI:: https://doi.org/10.17188/1313519

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                    The Materials Project. Materials Data on K2GeSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313519.

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                    The Materials Project. Materials Data on K2GeSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313519

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                    The Materials Project. 2020.  
"Materials Data on K2GeSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313519.  https://www.osti.gov/servlets/purl/1313519. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1313519,

  title        = {Materials Data on K2GeSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2GeSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with three equivalent KSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–Se bond distances ranging from 3.35–3.53 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.77 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, edges with two equivalent KSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–87°. There are a spread of Ge–Se bond distances ranging from 2.33–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the second Se2- site, Se2- is bonded to five K1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeK5Ge octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two equivalent Ge4+ atoms.},

  doi          = {10.17188/1313519},

  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/10.17188/1313519

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