10.17188/1270903
None Available
Materials Data on Ba5Al2In2IrClO13 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
Ba5Al2In2IrClO13
Al-Ba-Cl-In-Ir-O
The Materials Project
2020
en
Ba5IrIn2Al2O13Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent AlO4 tetrahedra, and faces with two equivalent InO6 octahedra. There are six shorter (2.99 Å) and three longer (3.43 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.83 Å) and six longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.03 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent InO6 octahedra. All Ir–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent AlO4 tetrahedra, a faceface with one BaCl3O9 cuboctahedra, and a faceface with one IrO6 octahedra. There are three shorter (2.10 Å) and three longer (2.30 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with three equivalent BaCl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Al3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.43 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir5+, and one In3+ atom. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.