Materials Data on KNdO2 by Materials Project

Abstract

KNdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent KO6 pentagonal pyramids, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. All Nd–O bond lengths are 2.42 Å. O2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of corner, edge, and face-sharing OK3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.