Materials Data on Ba6Li2Ti7Nb9O42 by Materials Project

Abstract

Li2Ba6Ti7Nb9O42 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to five O2- atoms. There are three shorter (1.89 Å) and two longer (2.67 Å) Li–O bond lengths. There are four 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 2.77–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.33 Å. In the third 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 2.79–3.30 Å. In the fourth 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 2.78–3.27 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 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, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourth 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the fifth 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, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are five inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. In the fourth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 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 28–44°. There are a spread of Nb–O bond distances ranging from 1.95–2.17 Å. In the fifth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ba2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti4+, and one Nb+4.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Nb+4.67+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Nb+4.67+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb+4.67+ atom.