Materials Data on Ba4Nd5Cu9O22 by Materials Project

Abstract

Ba4Nd5Cu9O22 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two 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 2.75–2.99 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 2.76–2.98 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.54 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.51 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.56–2.66 Å. There are five inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.13 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.23 Å) Cu–O bond lengths. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–1.96 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.95 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+ and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Nd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. In the eighth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ 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 tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cu+2.33+ atoms.