Materials Data on LaNb2ClO6 by Materials Project

Abstract

LaNb2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. There are one shorter (2.94 Å) and one longer (2.98 Å) La–Cl bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent NbClO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing NbClO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. The Nb–Cl bond length is 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. Cl1- is bonded in a 7-coordinate geometry to two equivalent La3+ and one Nb5+ atom.