DOI: 10.17188/1283986
title: Materials Data on Ti10O11 by Materials Project

description: Ti10O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.20+ sites. In the first Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 2.05–2.12 Å. In the second Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 2.09–2.15 Å. In the third Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 2.06–2.20 Å. In the fourth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 2.08–2.30 Å. In the fifth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ti–O bond distances ranging from 2.07–2.33 Å. In the sixth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ti–O bond distances ranging from 2.04–2.29 Å. In the seventh Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 2.06–2.24 Å. In the eighth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 2.07–2.23 Å. In the ninth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Ti–O bond distances ranging from 2.08–2.21 Å. In the tenth Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Ti–O bond distances ranging from 2.06–2.17 Å. In the eleventh Ti+2.20+ site, Ti+2.20+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 2.11–2.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ti+2.20+ atoms to form distorted OTi6 octahedra that share corners with two OTi6 octahedra, corners with four OTi5 square pyramids, edges with six OTi6 octahedra, and edges with six OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 14–16°. In the second O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with two OTi6 octahedra, corners with four OTi5 square pyramids, edges with five OTi6 octahedra, and edges with seven OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–22°. In the third O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share a cornercorner with one OTi6 octahedra, corners with eight OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedral tilt angles are 17°. In the fourth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with two OTi6 octahedra, corners with seven OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. In the fifth O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with three OTi6 octahedra, corners with three OTi5 square pyramids, edges with six OTi6 octahedra, and edges with six OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the sixth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with two OTi6 octahedra, corners with seven OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 3–19°. In the seventh O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with four OTi6 octahedra, corners with two OTi5 square pyramids, edges with four OTi6 octahedra, and edges with eight OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–22°. In the eighth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with three OTi6 octahedra, corners with six OTi5 square pyramids, edges with four OTi6 octahedra, and edges with four OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the ninth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with three OTi6 octahedra, corners with six OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–16°. In the tenth O2- site, O2- is bonded to five Ti+2.20+ atoms to form OTi5 square pyramids that share corners with three OTi6 octahedra, corners with six OTi5 square pyramids, edges with six OTi6 octahedra, and edges with two OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 11–16°. In the eleventh O2- site, O2- is bonded to six Ti+2.20+ atoms to form OTi6 octahedra that share corners with five OTi6 octahedra, a cornercorner with one OTi5 square pyramid, edges with five OTi6 octahedra, and edges with seven OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°.