Materials Data on Ba3Y4O9 by Materials Project

Abstract

Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.81 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.81 Å) Ba–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.44 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.32 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.46 Å) Y–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OBa3Y2 square pyramids.