Materials Data on Ti9O8 by Materials Project

Abstract

Ti9O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with two TiO6 octahedra, and edges with ten TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the second Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.12–2.25 Å. In the third Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with three TiO6 octahedra, and edges with five TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.25 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 square pyramids, edges with three TiO6 octahedra, and edges with nine TiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 2.10–2.24 Å. In the fifth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.20 Å. In the sixth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.16–2.22 Å. In the seventh Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 2.17–2.26 Å. In the eighth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 2.13–2.21 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TiO5 square pyramids, edges with five TiO6 octahedra, and edges with seven TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 2.08–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the third O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the fourth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the sixth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the seventh O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the ninth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°.