Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project

doi:10.17188/1676990

Title: Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project

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Abstract

K3Rb3Zn4Sn3Se13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.96 Å. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.98 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.56 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.58 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1223703

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; K3Rb3Zn4Sn3Se13; K-Rb-Se-Sn-Zn

OSTI Identifier:: 1676990

DOI:: https://doi.org/10.17188/1676990

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                    The Materials Project. Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676990.

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                    The Materials Project. Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676990

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                    The Materials Project. 2020.  
"Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676990.  https://www.osti.gov/servlets/purl/1676990. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676990,

  title        = {Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Rb3Zn4Sn3Se13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.96 Å. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.98 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.56 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.58 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, one Zn2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Zn2+, and one Sn4+ atom.},

  doi          = {10.17188/1676990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676990

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