Materials Data on Ba5In5O12 by Materials Project

Abstract

Ba5In5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.30 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.21 Å) In–O bond lengths. In the second In+2.80+ site, In+2.80+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.12–2.29 Å. In the third In+2.80+ site, In+2.80+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.13–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In+2.80+ atoms to form distorted OBa4In2 octahedra that share corners with five OBa4In2 octahedra, corners with four OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, edges with two OBa2In2 tetrahedra, and a faceface with one OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to two Ba2+ and two In+2.80+ atoms to form distorted OBa2In2 tetrahedra that share corners with three OBa4In2 octahedra, corners with three equivalent OBa2In2 tetrahedra, and edges with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.80+ atoms to form distorted OBa4In2 octahedra that share corners with four OBa4In2 octahedra, corners with six OBa2In2 tetrahedra, edges with two equivalent OBa2In2 tetrahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In+2.80+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two In+2.80+ atoms to form distorted OBa2In2 tetrahedra that share corners with five OBa4In2 octahedra, corners with four OBa2In2 tetrahedra, and edges with two OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In+2.80+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.80+ atoms to form distorted OBa4In2 octahedra that share corners with four OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–60°.