DOI: 10.17188/1284335
title: Materials Data on Ba20Y10Cu(Ru3O20)3 by Materials Project

description: Ba20Y10Cu(Ru3O20)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are twenty inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.02 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. All Ba–O bond lengths are 2.99 Å. In the third Ba site, Ba is bonded to twelve O 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 RuO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are seven shorter (2.99 Å) and five longer (3.00 Å) Ba–O bond lengths. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.00 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.02 Å. In the seventh Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are seven shorter (2.99 Å) and five longer (3.00 Å) Ba–O bond lengths. In the eighth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are nine shorter (2.99 Å) and three longer (3.00 Å) Ba–O bond lengths. In the ninth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are nine shorter (2.99 Å) and three longer (3.00 Å) Ba–O bond lengths. In the tenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.01 Å. In the eleventh Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are ten shorter (2.99 Å) and two longer (3.00 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are nine shorter (2.99 Å) and three longer (3.00 Å) Ba–O bond lengths. In the thirteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are eight shorter (2.99 Å) and four longer (3.00 Å) Ba–O bond lengths. In the fourteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are ten shorter (2.99 Å) and two longer (3.00 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded to twelve O 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 RuO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.09 Å. In the sixteenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four RuO6 octahedra. There are five shorter (2.98 Å) and seven longer (2.99 Å) Ba–O bond lengths. In the seventeenth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two RuO6 octahedra, faces with two equivalent CuO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.09 Å. In the eighteenth Ba site, Ba is bonded to twelve O 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 RuO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.05 Å. In the nineteenth Ba site, Ba is bonded to twelve O 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 RuO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.06 Å. In the twentieth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two RuO6 octahedra, faces with two equivalent CuO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.07 Å. There are ten inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Y–O bond distances ranging from 2.16–2.30 Å. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–O bond distances ranging from 2.23–2.26 Å. In the third Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Y–O bond distances ranging from 2.18–2.29 Å. In the fourth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.24 Å) and one longer (2.25 Å) Y–O bond lengths. In the fifth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–O bond distances ranging from 2.23–2.26 Å. In the sixth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.25 Å) Y–O bond lengths. In the seventh Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.24 Å) and one longer (2.25 Å) Y–O bond lengths. In the eighth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.25 Å) Y–O bond lengths. In the ninth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Y–O bond distances ranging from 2.17–2.29 Å. In the tenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four RuO6 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 2.19–2.28 Å. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 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 Ru–O bond distances ranging from 1.97–2.00 Å. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ru–O bond length. In the fourth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. In the fifth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. In the sixth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. In the seventh Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. In the eighth Ru site, Ru is bonded to six O atoms to form RuO6 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 is two shorter (1.97 Å) and four longer (1.98 Å) Ru–O bond length. In the ninth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six YO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1