Materials Data on La2Nb4Cu(ClO7)2 by Materials Project

Abstract

La2Nb4Cu(O7Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.77 Å) La–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.35 Å. Cu is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Cu–O bond lengths are 1.82 Å. All Cu–Cl bond lengths are 2.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two Nb atoms. In the second O site, O is bonded in a linear geometry to one Nb and one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four equivalent La and two equivalent Nb atoms to form a mixture of edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl is bonded in a linear geometry to two equivalent Cu atoms.