DOI: 10.17188/1290840
title: Materials Data on Ba8In8O19 by Materials Project

description: Ba8In8O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. In the second 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 2.70–3.16 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 2.64–3.27 Å. In the fourth 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 2.66–3.26 Å. There are six inequivalent In+2.75+ sites. In the first In+2.75+ site, In+2.75+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of In–O bond distances ranging from 2.15–2.38 Å. In the second In+2.75+ site, In+2.75+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.15 Å) In–O bond lengths. In the third In+2.75+ site, In+2.75+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.16 Å) In–O bond lengths. In the fourth In+2.75+ site, In+2.75+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of In–O bond distances ranging from 2.16–2.36 Å. In the fifth In+2.75+ site, In+2.75+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of In–O bond distances ranging from 2.07–2.12 Å. In the sixth In+2.75+ site, In+2.75+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.07 Å) and two longer (2.11 Å) In–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with two OBa2In2 tetrahedra, a cornercorner with one OBa2In2 trigonal pyramid, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with two OBa2In2 tetrahedra, a cornercorner with one OBa2In2 trigonal pyramid, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two In+2.75+ atoms to form distorted OBa2In2 trigonal pyramids that share corners with eight OBa4In2 octahedra and a cornercorner with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–80°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two In+2.75+ atoms to form distorted OBa2In2 tetrahedra that share corners with eight OBa4In2 octahedra, a cornercorner with one OBa2In2 tetrahedra, and a cornercorner with one OBa2In2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–81°. In the tenth O2- site, O2- is bonded to four Ba2+ and two In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and two In+2.75+ atoms to form distorted OBa2In2 tetrahedra that share corners with eight OBa4In2 octahedra and a cornercorner with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–82°.