Materials Data on Nd5Cu5O13 by Materials Project

Abstract

Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.82 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.73–2.78 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four CuO5 square pyramids, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.91–2.24 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.20+ atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.