Materials Data on Ba11In6O3 by Materials Project

Abstract

Ba11In6O3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted single-bond geometry to five In and one O atom. There are a spread of Ba–In bond distances ranging from 3.60–3.86 Å. The Ba–O bond length is 2.82 Å. In the second Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three In and two equivalent O atoms. There are two shorter (3.61 Å) and one longer (3.63 Å) Ba–In bond lengths. Both Ba–O bond lengths are 2.85 Å. In the third Ba site, Ba is bonded in a linear geometry to four equivalent In and two O atoms. There are two shorter (3.89 Å) and two longer (3.90 Å) Ba–In bond lengths. There are one shorter (2.74 Å) and one longer (2.80 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a linear geometry to four equivalent In and two equivalent O atoms. All Ba–In bond lengths are 3.80 Å. Both Ba–O bond lengths are 2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Ba and one In atom. The In–In bond length is 3.17 Å. In the second In site, In is bonded in a 10-coordinate geometry to seven Ba and three In atoms. The In–In bond length is 2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.