Materials Data on NaTiO2 by Materials Project

Abstract

NaTiO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. Ti3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Ti3+ atoms.