Materials Data on KLa2NbO6 by Materials Project

Abstract

KLa2NbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.64 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with three equivalent NbO5 trigonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.37–2.61 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent LaO7 hexagonal pyramids and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with eight equivalent OLa3Nb tetrahedra and edges with four OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one Nb5+ atom.