Materials Data on Ti10O13 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289067· OSTI ID:1289067

Ti10O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ti+2.60+ sites. In the first Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Ti–O bond distances ranging from 2.03–2.15 Å. In the second Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. In the third Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.06–2.11 Å. In the fourth Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.05–2.09 Å. In the fifth Ti+2.60+ site, Ti+2.60+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms. In the third O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms. In the fifth O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the sixth O2- site, O2- is bonded to five Ti+2.60+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.60+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1289067
• Report Number(s): mp-753593
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Ti
Ti10O13
crystal structure