Materials Data on Ta2FeO6 by Materials Project

FeTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 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 36–52°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the fourth 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 41–54°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. In the sixth 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 41–54°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted 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 32–62°. There are a spread of Ta–O bond distances ranging from 1.86–2.22 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ 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 40–59°. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Fe–O bond distances ranging from 2.03–2.24 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.14 Å) and four longer (2.19 Å) Fe–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Fe2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom.