Materials Data on Sr2Mg by Materials Project

Abstract

Sr2Mg1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.27 Å. All Sr–Mg bond lengths are 3.61 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with six equivalent SrSr12 cuboctahedra, corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with twelve equivalent SrSr12 cuboctahedra, faces with twelve equivalent SrSr12 cuboctahedra, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (4.21 Å) and six longer (4.23 Å) Sr–Sr bond lengths. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent SrSr12 cuboctahedra, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one SrSr12 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å.