Materials Data on KAl3H6(SO7)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1732824· OSTI ID:1732824

KAl3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.91 Å) and six longer (3.02 Å) K–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Al3+, and one H1+ 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: 1732824
• Report Number(s): mp-1193577
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-H-K-O-S
KAl3H6(SO7)2
crystal structure