Materials Data on Ba3Y2O6 by Materials Project

Abstract

Ba3Y2O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, edges with three equivalent BaO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.00 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three YO6 octahedra, edges with three YO6 octahedra, and edges with four equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Y–O bond distances ranging from 2.13–2.89 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form OBa2Y4 octahedra that share corners with four equivalent OBa2Y4 octahedra, edges with four OBa2Y4 octahedra, and edges with four equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Y3+ atoms to form OBa4Y2 octahedra that share corners with four equivalent OBa4Y trigonal bipyramids, edges with six OBa2Y4 octahedra, edges with four equivalent OBa2Y2 tetrahedra, and edges with two equivalent OBa4Y trigonal bipyramids. In the third O2- site, O2- is bonded to two Ba2+ and two equivalent Y3+ atoms to form distorted OBa2Y2 tetrahedra that share corners with four equivalent OBa2Y4 octahedra, corners with two equivalent OBa2Y2 tetrahedra, corners with two equivalent OBa4Y trigonal bipyramids, and edges with three OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Y3+ atom. In the sixth O2- site, O2- is bonded to two Ba2+ and four Y3+ atoms to form OBa2Y4 octahedra that share corners with two equivalent OBa2Y4 octahedra, corners with four equivalent OBa2Y2 tetrahedra, edges with five OBa2Y4 octahedra, an edgeedge with one OBa2Y2 tetrahedra, and edges with two equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Ba2+ and one Y3+ atom to form distorted OBa4Y trigonal bipyramids that share corners with two equivalent OBa4Y2 octahedra, corners with two equivalent OBa2Y2 tetrahedra, edges with five OBa2Y4 octahedra, and edges with two equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°.