DOE OSTI2020
ScAgO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 1.99 Å. In the second Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ag3+ atoms to form a mixture of edge and corner-sharing OSc2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom.