Materials Data on Na3ErTi2Nb2O12 by Materials Project

Abstract

Na3ErTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.55 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Er3+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Er3+, one Ti4+, and one Nb5+ atom.