Materials Data on NaTaO3 by Materials Project

Abstract

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.76 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.