Materials Data on Sc2Ti2O7 by Materials Project
Sc2Ti2O7 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 TiO5 trigonal bipyramids, edges with three equivalent ScO6 pentagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent ScO6 pentagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with two equivalent ScO6 pentagonal pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.82–2.22 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 Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OSc2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.