Materials Data on YbSn2BiO7 by Materials Project

Abstract

YbSn2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.57 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. 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 distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form OYb2Bi2 tetrahedra that share corners with fourteen OYb2Bi2 tetrahedra and edges with five OYb2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Yb3+, two Sn4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OYbSn2Bi tetrahedra.