Materials Data on CsYZnSe3 by Materials Project

doi:10.17188/1276591

Title: Materials Data on CsYZnSe3 by Materials Project

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Abstract

CsYZnSe3 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 3.69–3.96 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Se bond lengths are 2.89 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.59 Å) Zn–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 Y3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Y3+, and two equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-574620

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; CsYZnSe3; Cs-Se-Y-Zn

OSTI Identifier:: 1276591

DOI:: https://doi.org/10.17188/1276591

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                    The Materials Project. Materials Data on CsYZnSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276591.

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                    The Materials Project. Materials Data on CsYZnSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276591

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                    The Materials Project. 2020.  
"Materials Data on CsYZnSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276591.  https://www.osti.gov/servlets/purl/1276591. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276591,

  title        = {Materials Data on CsYZnSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsYZnSe3 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 3.69–3.96 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Se bond lengths are 2.89 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.59 Å) Zn–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 Y3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Y3+, and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1276591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276591

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