Materials Data on NdMn5(CuO6)2 by Materials Project

Abstract

NdMn5(CuO6)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.69 Å. There are two inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent Mn+3.40+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Mn+3.40+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Mn+3.40+ atoms.