Materials Data on CsZrCuSe3 by Materials Project

doi:10.17188/1286664

Title: Materials Data on CsZrCuSe3 by Materials Project

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Abstract

CsZrCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.80 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.74 Å) and two longer (2.75 Å) Zr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Zr4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-7152

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; CsZrCuSe3; Cs-Cu-Se-Zr

OSTI Identifier:: 1286664

DOI:: https://doi.org/10.17188/1286664

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                    The Materials Project. Materials Data on CsZrCuSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286664.

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                    The Materials Project. Materials Data on CsZrCuSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286664

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                    The Materials Project. 2020.  
"Materials Data on CsZrCuSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286664.  https://www.osti.gov/servlets/purl/1286664. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1286664,

  title        = {Materials Data on CsZrCuSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsZrCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.80 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.74 Å) and two longer (2.75 Å) Zr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Zr4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1286664},

  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/10.17188/1286664

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