Materials Data on LiLaNdSbO6 by Materials Project

Abstract

LiNdLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.91 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra.