Materials Data on PrTa3O9 by Materials Project

Abstract

PrTa3O9 crystallizes in the monoclinic P2_1/m 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 2.48–2.56 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.