Materials Data on KBaAsSe3 by Materials Project

doi:10.17188/1652629

Title: Materials Data on KBaAsSe3 by Materials Project

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Abstract

KBaAsSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.89 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.66 Å. As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom. In the second Se2- site, Se2- is bonded to one K1+, four equivalent Ba2+, and one As3+ atom to form a mixture of distorted corner and edge-sharing SeKBa4As octahedra. The corner-sharing octahedra tilt angles range from 25–36°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1191826

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; KBaAsSe3; As-Ba-K-Se

OSTI Identifier:: 1652629

DOI:: https://doi.org/10.17188/1652629

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                    The Materials Project. Materials Data on KBaAsSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652629.

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                    The Materials Project. Materials Data on KBaAsSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652629

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                    The Materials Project. 2020.  
"Materials Data on KBaAsSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652629.  https://www.osti.gov/servlets/purl/1652629. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1652629,

  title        = {Materials Data on KBaAsSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBaAsSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.89 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.66 Å. As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom. In the second Se2- site, Se2- is bonded to one K1+, four equivalent Ba2+, and one As3+ atom to form a mixture of distorted corner and edge-sharing SeKBa4As octahedra. The corner-sharing octahedra tilt angles range from 25–36°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom.},

  doi          = {10.17188/1652629},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652629

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