A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony

Weiwei Xie; Michał Jerzy Winiarski; Tomasz Klimczuk; R.j. Cava

doi:10.1039/c7dt00781g

A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony

Abstract

Following the predictions of total energy calculations, a tetragonal SrMn2P2 phase is proposed and successfully formed under high pressure. At ambient pressure, SrMn2P2 adopts the primitive trigonal La2O3 structure type (space group P[3 with combining macron]m1). However, the results of total energy calculations indicate that SrMn2P2 should be more stable in the tetragonal ThCr2Si2 structure type (space group I4/mmm) than in its known trigonal structure, thus motivating our synthetic experiments. Guided by these calculations, a new tetragonal polymorph of SrMn2P2 was found under the relatively mild conditions of 5 GPa applied pressure at a temperature of 900 °C through the transformation of the ambient pressure trigonal form. The new polymorph has the body centered tetragonal ThCr2Si2 structure type, as predicted. The electronic structure calculations indicate the likelihood of antiferromagnetic, semiconducting properties for the high pressure SrMn2P2 phase.

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Authors (4)

Weiwei Xie
- Louisiana State University Department of Chemistry
Michał Jerzy Winiarski dr inż.
Tomasz Klimczuk prof. dr hab. inż.
R.j. Cava
- Princeton University Department of Chemistry

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: DALTON TRANSACTIONS no. 46, edition 21, pages 6835 - 6838,
ISSN: 1477-9226
Language:: English
Publication year:: 2017
Bibliographic description:: Xie W., Winiarski M., Klimczuk T., Cava R.: A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony// DALTON TRANSACTIONS. -Vol. 46, iss. 21 (2017), s.6835-6838
DOI:: Digital Object Identifier (open in new tab) 10.1039/c7dt00781g
Verified by:: Gdańsk University of Technology