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Title: Materials Data on Cs2NaPrI6 by Materials Project

Abstract

Cs2NaPrI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent PrI6 octahedra. All Cs–I bond lengths are 4.45 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent PrI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.16 Å. Pr3+ is bonded to six equivalent I1- atoms to form PrI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–I bond lengths are 3.13 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Pr3+ atom.

Publication Date:
Other Number(s):
mp-1112144
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; Cs2NaPrI6; Cs-I-Na-Pr
OSTI Identifier:
1651997
DOI:
https://doi.org/10.17188/1651997

Citation Formats

The Materials Project. Materials Data on Cs2NaPrI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651997.
The Materials Project. Materials Data on Cs2NaPrI6 by Materials Project. United States. doi:https://doi.org/10.17188/1651997
The Materials Project. 2020. "Materials Data on Cs2NaPrI6 by Materials Project". United States. doi:https://doi.org/10.17188/1651997. https://www.osti.gov/servlets/purl/1651997. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651997,
title = {Materials Data on Cs2NaPrI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaPrI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent PrI6 octahedra. All Cs–I bond lengths are 4.45 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent PrI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.16 Å. Pr3+ is bonded to six equivalent I1- atoms to form PrI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–I bond lengths are 3.13 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Pr3+ atom.},
doi = {10.17188/1651997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}