Journal article
Octahedral Rotation Preferences in Perovskite Iodides and Bromides
The journal of physical chemistry letters, v 7(5), pp 918-922
03 Mar 2016
PMID: 26899936
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Phase transitions in ABX(3) perovskites are often accompanied by rigid rotations of the corner-connected BX6 octahedral network. Although the mechanisms for the preferred rotation patterns of perovskite oxides are fairly well recognized, the same cannot be said of halide variants (i.e., X = CI, Br, or I), several of which undergo an unusual displacive transition to a tetragonal phase exhibiting in-phase rotations about one axis (a(0)a(0)c(+) in Glazer notation). To discern the chemical factors stabilizing this unique phase, we investigated a series of 12 perovskite bromides and iodides using density functional theory calculations and compared them with similar oxides. We find that in-phase tilting provides a better arrangement of the larger bromide and iodide anions, which minimizes the electrostatic interactions, improves the bond valence of the A-site cations, and enhances the covalency between the A-site metal and Br- or I- ions. The opposite effect is present in the oxides, with out-of-phase tilting maximizing these factors.
Metrics
Details
- Title
- Octahedral Rotation Preferences in Perovskite Iodides and Bromides
- Creators
- Joshua Young - Drexel UniversityJames M. Rondinelli - Northwestern University
- Publication Details
- The journal of physical chemistry letters, v 7(5), pp 918-922
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 5
- Grant note
- DMR-1454688; DMR-1420620 / National Science Foundation; National Science Foundation (NSF) DE-AC02-06CH11357 / DOE-BES; United States Department of Energy (DOE) Drexel's University Research Computing Facility 1454688 / Division Of Materials Research; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS) CARBON cluster at the Center for Nanoscale Materials (Argonne National Laboratory)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000371563700028
- Scopus ID
- 2-s2.0-84960192575
- Other Identifier
- 991019330797204721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Atomic, Molecular & Chemical