Materials Data on LiTaO3 by Materials Project

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

DOI:https://doi.org/10.17188/1207210· OSTI ID:1207210

The Materials Project

LiTaO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.31 Å) Li–O bond lengths. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.93 Å) and three longer (2.09 Å) Ta–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ 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: 1207210
• Report Number(s): mp-3666
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
LiTaO3
Li-O-Ta