Materials Data on BaIn2O4 by Materials Project

Abstract

BaIn2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.26 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–O bond distances ranging from 2.15–2.40 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.67 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of In–O bond distances ranging from 2.12–2.40 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of In–O bond distances ranging from 2.12–2.35 Å. In the fifth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.76 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of In–O bond distances ranging from 2.11–2.36 Å. In the seventh In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of In–O bond distances ranging from 2.11–2.36 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–O bond distances ranging from 2.16–2.39 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with three OBaIn3 tetrahedra, an edgeedge with one OBaIn3 tetrahedra, and an edgeedge with one OIn4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three In3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three In3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three In3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with three OIn4 trigonal pyramids, an edgeedge with one OBaIn3 tetrahedra, and an edgeedge with one OIn4 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three In3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three In3+ atoms. In the eleventh O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with three OBaIn3 tetrahedra, an edgeedge with one OBaIn3 tetrahedra, and an edgeedge with one OIn4 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three In3+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with three OIn4 trigonal pyramids, an edgeedge with one OBaIn3 tetrahedra, and an edgeedge with one OIn4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and four In3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four In3+ atoms.