Materials Data on Ba8In6O17 by Materials Project

Abstract

Ba8In6O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.68–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.15 Å. In the fourth 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 2.69–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.11 Å. In the sixth 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 2.67–3.04 Å. In the seventh 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 2.68–3.10 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.08–2.23 Å. 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 2.07–2.21 Å. In the third 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 2.08–2.21 Å. In the fourth In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.07–2.22 Å. In the fifth In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.07–2.23 Å. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.06–2.23 Å. There are seventeen 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 two equivalent OBa4In2 octahedra, a cornercorner with one OBa2In2 tetrahedra, edges with four OBa4In2 octahedra, and an edgeedge with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with five OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with three OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with three OBa4In2 octahedra, a cornercorner with one OBa3In tetrahedra, and edges with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the seventh O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with three OBa2In2 tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two In3+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two In3+ atoms. In the eleventh O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, a cornercorner with one OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and an edgeedge with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms.