Materials Data on CsSmZnTe3 by Materials Project

doi:10.17188/1188723

Title: Materials Data on CsSmZnTe3 by Materials Project

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Abstract

CsSmZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.34 Å. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with two equivalent SmTe6 octahedra, edges with two equivalent SmTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (3.15 Å) and two longer (3.16 Å) Sm–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent SmTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.79 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-12343

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; CsSmZnTe3; Cs-Sm-Te-Zn

OSTI Identifier:: 1188723

DOI:: https://doi.org/10.17188/1188723

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                    The Materials Project. Materials Data on CsSmZnTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188723.

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                    The Materials Project. Materials Data on CsSmZnTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188723

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                    The Materials Project. 2020.  
"Materials Data on CsSmZnTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188723.  https://www.osti.gov/servlets/purl/1188723. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1188723,

  title        = {Materials Data on CsSmZnTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSmZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.34 Å. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with two equivalent SmTe6 octahedra, edges with two equivalent SmTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (3.15 Å) and two longer (3.16 Å) Sm–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent SmTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.79 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1188723},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188723

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