Materials Data on YSnO3 by Materials Project

Abstract

YSnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sn–O bond distances ranging from 2.37–2.62 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Sn3+ atoms.