Materials Data on BaNdInO4 by Materials Project

Abstract

NdBaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.71–3.44 Å. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of In–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three equivalent Nd3+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one In3+ atom.