Materials Data on CsErZnSe3 by Materials Project

doi:10.17188/1287054

Title: Materials Data on CsErZnSe3 by Materials Project

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Abstract

CsErZnSe3 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 3.71–3.98 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.87 Å) and two longer (2.88 Å) Er–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.57 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 two equivalent Cs1+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Er3+, and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-7155

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; CsErZnSe3; Cs-Er-Se-Zn

OSTI Identifier:: 1287054

DOI:: https://doi.org/10.17188/1287054

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                    The Materials Project. Materials Data on CsErZnSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287054.

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                    The Materials Project. Materials Data on CsErZnSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287054

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                    The Materials Project. 2020.  
"Materials Data on CsErZnSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287054.  https://www.osti.gov/servlets/purl/1287054. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1287054,

  title        = {Materials Data on CsErZnSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsErZnSe3 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 3.71–3.98 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.87 Å) and two longer (2.88 Å) Er–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.57 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 two equivalent Cs1+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Er3+, and one Zn2+ atom.},

  doi          = {10.17188/1287054},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287054

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