Materials Data on Ba2Ti13O22 by Materials Project

Abstract

Ba2Ti13O22 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with fourteen TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are five inequivalent Ti+3.08+ sites. In the first Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. In the second Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with five TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the third Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ti–O bond distances ranging from 1.98–2.18 Å. In the fourth Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with six TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are four shorter (2.05 Å) and two longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.08+ site, Ti+3.08+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with seven TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with four TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.08+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti+3.08+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti+3.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti+3.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.08+ atoms.