Materials Data on CsTaSe3 by Materials Project

doi:10.17188/1746732

Title: Materials Data on CsTaSe3 by Materials Project

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Abstract

CsTaSe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Se2- atoms to form CsSe12 cuboctahedra that share corners with six equivalent CsSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent CsSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.89–3.91 Å. Ta5+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent CsSe12 cuboctahedra, faces with six equivalent CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are three shorter (2.47 Å) and three longer (2.79 Å) Ta–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1225880

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; CsTaSe3; Cs-Se-Ta

OSTI Identifier:: 1746732

DOI:: https://doi.org/10.17188/1746732

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                    The Materials Project. Materials Data on CsTaSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746732.

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                    The Materials Project. Materials Data on CsTaSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746732

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                    The Materials Project. 2020.  
"Materials Data on CsTaSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746732.  https://www.osti.gov/servlets/purl/1746732. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1746732,

  title        = {Materials Data on CsTaSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTaSe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Se2- atoms to form CsSe12 cuboctahedra that share corners with six equivalent CsSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent CsSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.89–3.91 Å. Ta5+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent CsSe12 cuboctahedra, faces with six equivalent CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are three shorter (2.47 Å) and three longer (2.79 Å) Ta–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1746732},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746732

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