Materials Data on K2Ta2O5 by Materials Project

Abstract

K2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.96 Å. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.03 Å) and two longer (2.05 Å) Ta–O bond lengths. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta4+ atoms.