DOI: 10.17188/1695145
title: Materials Data on Ba10PrY4(CuO2)20 by Materials Project

description: Ba10PrY4(CuO2)20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.49 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 four shorter (2.42 Å) and four longer (2.43 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Y–O bond lengths. There are seven inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.96 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.25 Å) Cu–O bond lengths. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.30 Å) Cu–O bond lengths. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.30 Å) Cu–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. Both O–Cu bond lengths are 1.96 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. Both O–Cu bond lengths are 1.96 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. Both O–Ba bond lengths are 3.00 Å. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.20+ atoms. Both O–Ba bond lengths are 2.98 Å. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ 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+2.20+ atoms. Both O–Ba bond lengths are 2.99 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. Both O–Cu bond lengths are 1.96 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. Both O–Cu bond lengths are 1.96 Å. In the sixteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the seventeenth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. All O–Ba bond lengths are 2.77 Å. In the eighteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the nineteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.85 Å) and one longer (2.30 Å) O–Cu bond lengths. In the twentieth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. The O–Cu bond length is 2.30 Å.