Materials Data on Na3DyTi2Nb2O12 by Materials Project

Abstract

Na3DyTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.84 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.51 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Nb–O bond distances ranging from 1.92–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Dy3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Dy3+, and two equivalent Ti4+ atoms.