Materials Data on BaPr2Sc2O7 by Materials Project

Abstract

BaPr2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.65 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of Sc–O bond distances ranging from 2.09–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Sc3+ atoms to form distorted edge-sharing OBa2Pr2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Sc3+ atom.