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

作者：Xie Weiwei^*; Winiarski Michal J^*; Klimczuk Tomasz; Cava R J

来源：Dalton Transactions, 2017, 46(21): 6835-6838.

DOI：10.1039/c7dt00781g

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 P3m1). 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 degrees 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.

• 出版日期2017-6-7