DOI: 10.17188/1728370
title: Materials Data on Ba5Y2CuMo2O15 by Materials Project

description: Ba5Y2Mo2CuO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three 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, a faceface with one YO6 octahedra, faces with three equivalent CuO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.04 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, a faceface with one CuO6 octahedra, faces with three MoO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.03 Å. In the third 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 2.98–3.09 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 six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.16 Å) and four longer (2.20 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 0–1°. There are two shorter (2.08 Å) and four longer (2.33 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Y–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.98 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.95–1.98 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mo6+, and one Cu2+ atom. 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 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. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Y3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Mo6+, and one Cu2+ atom.