Materials Data on Cs2Se by Materials Project

doi:10.17188/1327941

Title: Materials Data on Cs2Se by Materials Project

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Abstract

Cs2Se is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.13 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CsSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.58–3.66 Å. Se2- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1011709

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cs-Se; Cs2Se; crystal structure

OSTI Identifier:: 1327941

DOI:: https://doi.org/10.17188/1327941

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                    Materials Data on Cs2Se by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1327941.

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                    Materials Data on Cs2Se by Materials Project.  United States.  doi:https://doi.org/10.17188/1327941

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                    2020.  
"Materials Data on Cs2Se by Materials Project".  United States.  doi:https://doi.org/10.17188/1327941.  https://www.osti.gov/servlets/purl/1327941. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1327941,

  title        = {Materials Data on Cs2Se by Materials Project},

  
  abstractNote = {Cs2Se is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.13 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CsSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.58–3.66 Å. Se2- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.},

  doi          = {10.17188/1327941},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1327941

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Materials Data on Cs2Se by Materials Project

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Cs2Se crystallizes in the orthorhombic P222_1 space group. The structure is two-dimensional and consists of one Cs2Se sheet oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (3.55 Å) and two longer (3.64 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted L-shaped geometry to two equivalent Se2- atoms. Both Cs–Se bond lengths are 3.65 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted L-shapedmore »« less

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