Materials Data on Cs2ZnGe3Se8 by Materials Project

doi:10.17188/1711742

Title: Materials Data on Cs2ZnGe3Se8 by Materials Project

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Abstract

Cs2ZnGe3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.10 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.49–2.53 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1194749

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; Cs2ZnGe3Se8; Cs-Ge-Se-Zn

OSTI Identifier:: 1711742

DOI:: https://doi.org/10.17188/1711742

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                    The Materials Project. Materials Data on Cs2ZnGe3Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711742.

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                    The Materials Project. Materials Data on Cs2ZnGe3Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711742

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                    The Materials Project. 2020.  
"Materials Data on Cs2ZnGe3Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711742.  https://www.osti.gov/servlets/purl/1711742. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1711742,

  title        = {Materials Data on Cs2ZnGe3Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2ZnGe3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.10 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.49–2.53 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Zn2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Zn2+, and one Ge4+ atom.},

  doi          = {10.17188/1711742},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711742

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