Materials Data on ScTl(SO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1716006· OSTI ID:1716006

ScTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.11 Å) and six longer (3.47 Å) Tl–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.

• 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: 1716006
• Report Number(s): mp-1208994
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-S-Sc-Tl
ScTl(SO4)2
crystal structure