Materials Data on Sr3MgO4 by Materials Project

Abstract

Sr3MgO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sr–O bond distances ranging from 2.44–2.56 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with ten SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.54 Å) and four longer (2.67 Å) Sr–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SrO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with ten SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.34 Å) and two longer (2.54 Å) Mg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sr2+ atoms to form a mixture of corner and edge-sharing OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Mg2+ atoms to form OSr4Mg2 octahedra that share corners with six equivalent OSr4Mg2 octahedra and edges with twelve OSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OSr4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.