Materials Data on LaNb2CuClO7 by Materials Project

Abstract

(CuCl)LaNb2O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.80 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. Cu2+ is bonded in a distorted see-saw-like geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.86 Å. Both Cu–Cl bond lengths are 2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms.