Materials Data on K3GeSe3 by Materials Project

doi:10.17188/1190678

Title: Materials Data on K3GeSe3 by Materials Project

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Abstract

K3GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of K–Se bond distances ranging from 3.36–3.70 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 3.45–3.54 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of K–Se bond distances ranging from 3.29–3.54 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+more » and one Ge3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-14435

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; K3GeSe3; Ge-K-Se

OSTI Identifier:: 1190678

DOI:: https://doi.org/10.17188/1190678

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                    The Materials Project. Materials Data on K3GeSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190678.

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                    The Materials Project. Materials Data on K3GeSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190678

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                    The Materials Project. 2020.  
"Materials Data on K3GeSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190678.  https://www.osti.gov/servlets/purl/1190678. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1190678,

  title        = {Materials Data on K3GeSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of K–Se bond distances ranging from 3.36–3.70 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 3.45–3.54 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of K–Se bond distances ranging from 3.29–3.54 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom.},

  doi          = {10.17188/1190678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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