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Title: Materials Data on Cs3MnI5 by Materials Project

Abstract

Cs3MnI5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.92–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are two shorter (4.20 Å) and eight longer (4.32 Å) Cs–I bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Mn–I bond lengths are 2.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

Publication Date:
Other Number(s):
mp-569118
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; Cs3MnI5; Cs-I-Mn
OSTI Identifier:
1274945
DOI:
10.17188/1274945

Citation Formats

The Materials Project. Materials Data on Cs3MnI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274945.
The Materials Project. Materials Data on Cs3MnI5 by Materials Project. United States. doi:10.17188/1274945.
The Materials Project. 2020. "Materials Data on Cs3MnI5 by Materials Project". United States. doi:10.17188/1274945. https://www.osti.gov/servlets/purl/1274945. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1274945,
title = {Materials Data on Cs3MnI5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3MnI5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.92–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are two shorter (4.20 Å) and eight longer (4.32 Å) Cs–I bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Mn–I bond lengths are 2.69 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.},
doi = {10.17188/1274945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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