DOE OSTI2020
Sc2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with four equivalent VO5 trigonal bipyramids, edges with three equivalent ScO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.19 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent ScO6 pentagonal pyramids, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent ScO6 pentagonal pyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.79–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one V4+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent V4+ atoms to form distorted edge-sharing OSc2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms.