Materials Data on Ba3LiTi5Nb3O21 by Materials Project

Abstract

LiBa3Ti5Nb3O21 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.67 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.23 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 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 a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two equivalent Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Nb5+ atom.