DOI: 10.17188/1202947
title: Materials Data on Ba7Ir6O19 by Materials Project

description: Ba7Ir6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent IrO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Ba–O bond distances ranging from 2.80–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with five BaO12 cuboctahedra, and faces with seven IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.19 Å. There are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.02–2.11 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent IrO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ir–O bond distances ranging from 2.00–2.11 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom.