Materials Data on NaNdTiO4 by Materials Project

Abstract

NaNdTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.33 Å) and four longer (2.66 Å) Na–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.71 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms.