Issue 2, 2015

Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis

Abstract

Topological analysis of the electron density of hybrid perovskites with different transition metal atoms indicates that the variation in the cell size depends on the extent of charge transfer from metal to oxygen rather than on the identity of the transition metal atom alone. The metal–oxygen interaction is less polarized and thus a greater covalent vs. ionic contribution is expected along the first row transition metal series.

Graphical abstract: Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis

Supplementary files

Article information

Article type
Communication
Submitted
06 iyl 2014
Accepted
29 avq 2014
First published
03 sen 2014

CrystEngComm, 2015,17, 295-298

Author version available

Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): computational assessment based on Bader charge analysis

M. Kosa and D. T. Major, CrystEngComm, 2015, 17, 295 DOI: 10.1039/C4CE01387E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements