Materials Data on KNaNdNbO5 by Materials Project

Abstract

KNaNdNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.91 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.33 Å) Na–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.50 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.99 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°.