Materials Data on Y4TiSn3O14 by Materials Project

Abstract

Y4TiSn3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.49 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.55 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–O bond lengths are 1.98 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. All Sn–O bond lengths are 2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.