Materials Data on K2WSe4 by Materials Project

doi:10.17188/1192925

Title: Materials Data on K2WSe4 by Materials Project

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Abstract

K2WSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.57–3.79 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.35 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one W6+ atom to form distorted SeK4W trigonal bipyramids that share a cornercorner with one SeK5W octahedra, corners with four equivalent SeK4W trigonal bipyramids, and edges with five equivalent SeK5W octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Se2- site, Se2- is bonded to five K1+ and one W6+ atom to form distorted SeK5W octahedra that share corners with four equivalent SeK5W octahedra, a cornercorner with one SeK4W trigonal bipyramid, edges with two equivalent SeK5W octahedra, and edges with five equivalent SeK4Wmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-18138

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; K2WSe4; K-Se-W

OSTI Identifier:: 1192925

DOI:: https://doi.org/10.17188/1192925

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                    The Materials Project. Materials Data on K2WSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192925.

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                    The Materials Project. Materials Data on K2WSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192925

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                    The Materials Project. 2020.  
"Materials Data on K2WSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192925.  https://www.osti.gov/servlets/purl/1192925. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192925,

  title        = {Materials Data on K2WSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2WSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.57–3.79 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.35 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one W6+ atom to form distorted SeK4W trigonal bipyramids that share a cornercorner with one SeK5W octahedra, corners with four equivalent SeK4W trigonal bipyramids, and edges with five equivalent SeK5W octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Se2- site, Se2- is bonded to five K1+ and one W6+ atom to form distorted SeK5W octahedra that share corners with four equivalent SeK5W octahedra, a cornercorner with one SeK4W trigonal bipyramid, edges with two equivalent SeK5W octahedra, and edges with five equivalent SeK4W trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom.},

  doi          = {10.17188/1192925},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192925

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