Materials Data on MgTi4FeO10 by Materials Project

Abstract

MgTi4FeO10 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Ti–O bond distances ranging from 1.81–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form distorted OTi3Fe trigonal pyramids that share corners with four OTi3Fe trigonal pyramids and edges with two equivalent OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with three equivalent OMgTi3 trigonal pyramids and edges with four OTi3Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OTi3Fe trigonal pyramids and edges with four equivalent OMgTi3 trigonal pyramids.