Materials Data on Ba3Ti(FeO4)2 by Materials Project

Abstract

Ba3Ti(FeO4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.20 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent TiO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 1.89–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Fe3+ atom.