Materials Data on Ba3Y2MoO9 by Materials Project

Abstract

Ba3Y2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six YO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.13 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.34 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Y–O bond distances ranging from 2.14–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and four longer (2.24 Å) Y–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Mo6+ atom.