Materials Data on Na2TiTeO6 by Materials Project

Abstract

Na2TiTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are three shorter (2.36 Å) and three longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ti–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is three shorter (1.94 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Te6+ atom.