DOI: 10.17188/1281418
title: Materials Data on Nd12Cu6O25 by Materials Project

description: Nd12Cu6O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six 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 2.30–2.91 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 2.35–2.69 Å. In the third 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 2.38–2.77 Å. In the fourth 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 2.31–2.79 Å. In the fifth 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 2.28–2.96 Å. In the sixth 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 2.32–2.80 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Cu–O bond distances ranging from 1.88–2.37 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.63 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.89–2.31 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.33+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, a cornercorner with one ONd4 tetrahedra, an edgeedge with one ONd4Cu2 octahedra, and faces with two equivalent ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five Nd3+ and one Cu+2.33+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to five Nd3+ and one Cu+2.33+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with three ONd4Cu2 octahedra, corners with two equivalent ONd4 tetrahedra, and edges with two equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu+2.33+ atom. In the tenth O2- site, O2- is bonded to four Nd3+ and two Cu+2.33+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and faces with two equivalent ONd4Cu2 octahedra. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Nd3+ and one Cu+2.33+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge and face-sharing ONd4Cu2 octahedra.