DOI: 10.17188/1652868
title: Materials Data on Ba10PrY4(Cu3O7)5 by Materials Project

description: Ba10PrY4(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.52 Å) Pr–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.27+ sites. In the first Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the third Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.27+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.27+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.27+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.27+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.27+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.27+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.27+ atoms. In the eighth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.27+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.27+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.27+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.27+ atoms.