DOI: 10.17188/1296818
title: Materials Data on Ba2In2O5 by Materials Project

description: Ba2In2O5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.18 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 2.77–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with two equivalent InO6 octahedra and corners with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.08–2.23 Å. In the third In3+ site, In3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.07–2.13 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of In–O bond distances ranging from 2.06–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with four OBa4In2 octahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the sixth O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with ten OBa4In2 octahedra and corners with two equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. In the seventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.