Materials Data on CsInI3 by Materials Project

doi:10.17188/1317333

Title: Materials Data on CsInI3 by Materials Project

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Abstract

CsInI3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.81–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.85–4.44 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.76–2.79 Å. In the second In2+ site, In2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (3.09 Å) and one longer (3.50 Å) In–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and one In2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Cs1+ and two In2+ atoms. In the third I1- site, I1- is bonded to three Cs1+ and one In2+ atom to formmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-998430

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; CsInI3; Cs-I-In

OSTI Identifier:: 1317333

DOI:: https://doi.org/10.17188/1317333

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                    The Materials Project. Materials Data on CsInI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317333.

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                    The Materials Project. Materials Data on CsInI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317333

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                    The Materials Project. 2020.  
"Materials Data on CsInI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317333.  https://www.osti.gov/servlets/purl/1317333. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1317333,

  title        = {Materials Data on CsInI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsInI3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.81–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.85–4.44 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.76–2.79 Å. In the second In2+ site, In2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (3.09 Å) and one longer (3.50 Å) In–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and one In2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Cs1+ and two In2+ atoms. In the third I1- site, I1- is bonded to three Cs1+ and one In2+ atom to form a mixture of distorted corner and edge-sharing ICs3In tetrahedra. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cs1+ and one In2+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+ and one In2+ atom. In the sixth I1- site, I1- is bonded to three Cs1+ and one In2+ atom to form a mixture of distorted corner and edge-sharing ICs3In tetrahedra.},

  doi          = {10.17188/1317333},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317333

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