Materials Data on NaLaScSbO6 by Materials Project

Abstract

NaLaScSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.53 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Sc3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom.