Materials Data on Nb2Sn2O7 by Materials Project

Abstract

Sn2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.02 Å. Sn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.76 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sn2+ atoms to form corner-sharing OSn4 tetrahedra.