Materials Data on Cs2ZrSe3 by Materials Project

doi:10.17188/1316735

Title: Materials Data on Cs2ZrSe3 by Materials Project

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Abstract

Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.18 Å. Zr4+ is bonded to five Se2- atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are one shorter (2.50 Å) and four longer (2.68 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Zr4+ atom. In the second Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 34–48°.

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-9856

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; Cs2ZrSe3; Cs-Se-Zr

OSTI Identifier:: 1316735

DOI:: https://doi.org/10.17188/1316735

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                    The Materials Project. Materials Data on Cs2ZrSe3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1316735.

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                    The Materials Project. Materials Data on Cs2ZrSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316735

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                    The Materials Project. 2017.  
"Materials Data on Cs2ZrSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316735.  https://www.osti.gov/servlets/purl/1316735. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1316735,

  title        = {Materials Data on Cs2ZrSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.18 Å. Zr4+ is bonded to five Se2- atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are one shorter (2.50 Å) and four longer (2.68 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Zr4+ atom. In the second Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing SeCs4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 34–48°.},

  doi          = {10.17188/1316735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1316735

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