Materials Data on PrTaTiO6 by Materials Project

Abstract

PrTaTiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.55 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Ta–O bond distances ranging from 1.91–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Ti4+, and one Ta5+ atom.