Materials Data on NaLuTi2O6 by Materials Project

Abstract

NaLuTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.67 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and two equivalent Ti4+ atoms to form distorted corner-sharing ONaLuTi2 tetrahedra. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and two equivalent Ti4+ atoms to form distorted corner-sharing ONaLuTi2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Lu3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Lu3+, and two equivalent Ti4+ atoms.