Materials Data on BaTiO3 by Materials Project

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

DOI:https://doi.org/10.17188/1280456· OSTI ID:1280456

The Materials Project

BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two BaTiO3 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (3.07 Å) Ba–O bond lengths. Ti4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.82 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.

• 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: 1280456
• Report Number(s): mp-644497
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaTiO3
Ba-O-Ti