Materials Data on Na3LaTi2Nb2O12 by Materials Project

Abstract

Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.62–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.66–3.09 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one La3+, one Ti4+, and one Nb5+ atom.