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

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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.

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

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Publication details

The article was received on 03 Mar 2017, accepted on 30 Apr 2017 and first published on 01 May 2017


Article type: Communication
DOI: 10.1039/C7DT00781G
Citation: Dalton Trans., 2017, Advance Article
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    A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony

    W. Xie, M. J. Winiarski, T. Klimczuk and R. J. Cava, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT00781G

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