Materials Data on TaAsO4 by Materials Project

Dataset · Sat May 02 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1299721· OSTI ID:1299721

The Materials Project

TaAsO4 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 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. As3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.85 Å) and two longer (2.16 Å) As–O bond lengths. 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 As3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to 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: 1299721
• Report Number(s): mp-770359
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
TaAsO4
As-O-Ta