Materials Data on NdNb2CuClO7 by Materials Project

Abstract

NdNb2CuO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing NdO12 cuboctahedra. There are eight shorter (2.66 Å) and four longer (2.76 Å) Nd–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONd4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.