Materials Data on In15SnO24 by Materials Project

Abstract

In15SnO24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–O bond distances ranging from 2.21–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.17–2.31 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of In–O bond distances ranging from 2.17–2.27 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.16–2.29 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of In–O bond distances ranging from 2.21–2.27 Å. In the seventh In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.18–2.28 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are two shorter (2.18 Å) and four longer (2.26 Å) In–O bond lengths. Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six InO6 octahedra and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form distorted OIn3Sn trigonal pyramids that share corners with twelve OIn4 trigonal pyramids, edges with two equivalent OIn3Sn tetrahedra, and edges with two OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form OIn3Sn tetrahedra that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn3Sn trigonal pyramids. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with two equivalent OIn3Sn tetrahedra, corners with ten OIn3Sn trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with two equivalent OIn3Sn tetrahedra, corners with ten OIn3Sn trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the eighth O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form distorted OIn3Sn trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, an edgeedge with one OIn3Sn tetrahedra, and edges with three OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with twelve OIn4 trigonal pyramids, an edgeedge with one OIn3Sn tetrahedra, and edges with three OIn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn3Sn trigonal pyramids.