DOI: 10.17188/1729430
title: Materials Data on Ti2In3FeO10 by Materials Project

description: In3Ti2FeO10 is Marcasite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with six InO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with six InO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, corners with six InO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of In–O bond distances ranging from 2.17–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of In–O bond distances ranging from 2.20–2.30 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of In–O bond distances ranging from 2.20–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the third O2- site, O2- is bonded to one Fe3+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with ten OIn3Fe tetrahedra and edges with three OTiIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTiIn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with ten OIn3Fe tetrahedra and edges with three OTiIn3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ti4+ and three In3+ atoms to form distorted OTiIn3 tetrahedra that share corners with ten OIn3Fe tetrahedra and edges with three OTiIn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Fe3+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Fe tetrahedra.