Materials Data on BaPr2In2O7 by Materials Project

Abstract

BaPr2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.72 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.35 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 In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Pr2In2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one In3+ atom.