DOI: 10.17188/1738763
title: Materials Data on Ba8Y4Cu(WO8)3 by Materials Project

description: Ba8Y4Cu(WO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CuO6 octahedra, faces with three WO6 octahedra, and faces with four YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.23 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 CuO6 octahedra, corners with four WO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.18–2.34 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five WO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Y–O bond distances ranging from 2.12–2.29 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four WO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.18–2.34 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.99 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (1.97 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.07 Å) and two longer (2.32 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu2+ atom to form a mixture of distorted face and corner-sharing OBa4YCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Y3+, and one W6+ atom. In the sixth O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu2+ atom to form a mixture of distorted face and corner-sharing OBa4YCu octahedra. The corner-sharing octahedral tilt angles are 0°.