Materials Data on NaCaTaTiO6 by Materials Project

Abstract

NaCaTiTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom.