DOI: 10.17188/1269503
title: Materials Data on Ba6Ti17O40 by Materials Project

description: Ba6Ti17O40 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight TiO6 octahedra, edges with two TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, edges with three TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.58 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ti–O bond distances ranging from 1.86–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with two TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.