Materials Data on KSc(SO4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1718726· OSTI ID:1718726

KSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 cuboctahedra. All K–O bond lengths are 3.09 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.46 Å) and three longer (1.49 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+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ 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: 1718726
• Report Number(s): mp-1211344
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-O-S-Sc
KSc(SO4)2
crystal structure