Materials Data on Ti3O by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270026· OSTI ID:1270026

The Materials Project

Ti3O is Bismuth triodide-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three Ti3O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.12 Å. O is bonded to six Ti atoms to form edge-sharing OTi6 octahedra.

• 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: 1270026
• Report Number(s): mp-557812
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ti3O
O-Ti