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Römer, Rebecca; Kroll, Peter and Schnick, Wolfgang ORCID logoORCID: https://orcid.org/0000-0003-4571-8035 (2009): High-pressure phases and transitions of the layered alkaline earth nitridosilicates SrSiN2 and BaSiN2. In: Journal of physics: Condensed matter, Vol. 21, No. 27: 275408-1-275408-5 [PDF, 1MB]

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We investigate the high-pressure phase diagram of SrSiN2 and BaSiN2 with density-functional calculation. Searching a manifold of possible candidate structures, we propose new structural modifications of SrSiN2 and BaSiN2 attainable in high-pressure experiments. The monoclinic ground state of SrSiN2 transforms at 3 GPa into an orthorhombic BaSiN2 type. At 14 GPa a CaSiN2-type structure becomes the most stable configuration of SrSiN2. A hitherto unknown Pbcm modification is adopted at 85 GPa and, finally, at 131 GPa a LiFeO2-type structure. The higher homologue BaSiN2 transforms to a CaSiN2 type at 41 GPa and further to a Pbcm modification at 105 GPa. Both systems follow the pressure-coordination rule: the coordination environment of Si increases from tetrahedral through trigonal bipyramidal to octahedral. Some high-pressure phases are related in structure through simple group–subgroup mechanisms, indicating displacive phase transformations with low activation barriers.

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