DOE OSTI2020
Li2Ba6Ti7(Sb3O14)3 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 1.89–2.67 Å. In the second 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 1.90–2.68 Å. 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 2.78–3.25 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 2.82–3.31 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 2.74–3.26 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 2.79–3.23 Å. There are five inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Sb–O bond distances ranging from 2.01–2.12 Å. In the second Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are four shorter (2.03 Å) and two longer (2.04 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. All Sb–O bond lengths are 2.03 Å. In the fourth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Sb–O bond distances ranging from 2.02–2.13 Å. In the fifth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of Sb–O bond distances ranging from 2.02–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two equivalent Ti+3.86+, and one Sb+4.78+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb+4.78+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb+4.78+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb+4.78+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb+4.78+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb+4.78+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb+4.78+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti+3.86+, and one Sb+4.78+ atom.