Materials Data on Ti4O5 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1187321· OSTI ID:1187321

The Materials Project

Ti4O5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti+2.50+ 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 0–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti+2.50+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1187321
• Report Number(s): mp-10734
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ti4O5
O-Ti