Materials Data on TaFeO4 by Materials Project

FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms.