Materials Data on NaSmTiO4 by Materials Project
NaSmTiO4 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 corner and edge-sharing NaO5 square pyramids. There are one shorter (2.32 Å) and four longer (2.65 Å) Na–O bond lengths. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.69 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Sm3+ 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 corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms.