Materials Data on TaBiO4 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205249· OSTI ID:1205249

The Materials Project

BiTaO4 is Brookite-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.91–2.13 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Bi3+ 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: 1205249
• Report Number(s): mp-30900
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
TaBiO4
Bi-O-Ta