Materials Data on Ba2InClO3 by Materials Project

Abstract

Ba2InO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.23 Å) and one longer (3.39 Å) Ba–Cl bond lengths. In3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing InClO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.18 Å) In–O bond lengths. The In–Cl bond length is 3.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.