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Title: Materials Data on CsInI3 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-998430
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsInI3; Cs-I-In
OSTI Identifier:
1317333
DOI:
https://doi.org/10.17188/1317333

Citation Formats

The Materials Project. Materials Data on CsInI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317333.
The Materials Project. Materials Data on CsInI3 by Materials Project. United States. doi:https://doi.org/10.17188/1317333
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
@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 = {2020},
month = {4}
}