Materials Data on KNaTiO3 by Materials Project

Abstract

NaKTiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.16 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TiO5 trigonal bipyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are three shorter (2.33 Å) and two longer (2.36 Å) Na–O bond lengths. Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.78–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ti4+ atom.