Materials Data on AlTl2OF5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1699763· OSTI ID:1699763

Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl2+ is bonded to one O2- and four F1- atoms to form distorted TlOF4 square pyramids that share corners with four equivalent AlF6 octahedra, corners with two equivalent TlOF4 square pyramids, and a faceface with one TlOF4 square pyramid. The corner-sharing octahedra tilt angles range from 57–65°. The Tl–O bond length is 2.23 Å. There are two shorter (2.62 Å) and two longer (2.72 Å) Tl–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with eight equivalent TlOF4 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. O2- is bonded in a water-like geometry to two equivalent Tl2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1699763
• Report Number(s): mp-1182863
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-F-O-Tl
AlTl2OF5
crystal structure