Materials Data on NaLaScNbO6 by Materials Project

NaLaScNbO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.66 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of Sc–O bond distances ranging from 2.09–2.13 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded to two equivalent La3+, one Sc3+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa2ScNb tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent La3+, one Sc3+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa2ScNb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one Nb5+ atom.