Materials Data on Y3Sn4BiO14 by Materials Project

Abstract

Y3Sn4BiO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sn–O bond lengths are 2.08 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.57 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form OY3Bi tetrahedra that share corners with ten OY3Bi tetrahedra and edges with three equivalent OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Sn4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.