Materials Data on AlTl2OF5 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739083· OSTI ID:1739083

Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Tl–O bond length is 2.82 Å. There are a spread of Tl–F bond distances ranging from 2.71–3.09 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–F bond distances ranging from 1.80–1.92 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tl2+ and two equivalent F1- atoms. Both O–F bond lengths are 2.69 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Tl2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+, one Al3+, and one O2- 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: 1739083
• Report Number(s): mp-1105758
• Country of Publication: United States
• Language: English

Related Subjects

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