Materials Data on BaInO3 by Materials Project

Abstract

BaInO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are four shorter (2.14 Å) and two longer (2.19 Å) In–O bond lengths. In the second In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are two shorter (2.15 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the second O site, O is bonded to four equivalent Ba and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent In atoms.