Materials Data on NaYTiO4 by Materials Project

Abstract

NaYTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Y3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OY2Ti2 tetrahedra.