Materials Data on RbYbZnSe3 by Materials Project

doi:10.17188/1744084

Title: Materials Data on RbYbZnSe3 by Materials Project

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Abstract

RbYbZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.57 Å) and two longer (3.98 Å) Rb–Se bond lengths. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. All Yb–Se bond lengths are 2.92 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 YbSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.54 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 Rb1+, two equivalent Yb3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Yb3+, and two equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1209070

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; RbYbZnSe3; Rb-Se-Yb-Zn

OSTI Identifier:: 1744084

DOI:: https://doi.org/10.17188/1744084

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                    The Materials Project. Materials Data on RbYbZnSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744084.

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                    The Materials Project. Materials Data on RbYbZnSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744084

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                    The Materials Project. 2020.  
"Materials Data on RbYbZnSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744084.  https://www.osti.gov/servlets/purl/1744084. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1744084,

  title        = {Materials Data on RbYbZnSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbYbZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.57 Å) and two longer (3.98 Å) Rb–Se bond lengths. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. All Yb–Se bond lengths are 2.92 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 YbSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.54 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 Rb1+, two equivalent Yb3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Yb3+, and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1744084},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744084

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