Materials Data on Cs3Cu2I5 by Materials Project

doi:10.17188/1199535

Title: Materials Data on Cs3Cu2I5 by Materials Project

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Abstract

Cs3Cu2I5 crystallizes in the orthorhombic Pnma 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four I1- atoms. There are a spread of Cu–I bond distances ranging from 2.58–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-23481

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; Cs3Cu2I5; Cs-Cu-I

OSTI Identifier:: 1199535

DOI:: https://doi.org/10.17188/1199535

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                    The Materials Project. Materials Data on Cs3Cu2I5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199535.

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                    The Materials Project. Materials Data on Cs3Cu2I5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199535

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                    The Materials Project. 2020.  
"Materials Data on Cs3Cu2I5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199535.  https://www.osti.gov/servlets/purl/1199535. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1199535,

  title        = {Materials Data on Cs3Cu2I5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Cu2I5 crystallizes in the orthorhombic Pnma 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four I1- atoms. There are a spread of Cu–I bond distances ranging from 2.58–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom.},

  doi          = {10.17188/1199535},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199535

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