Materials Data on NaAl(SO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1699053· OSTI ID:1699053

NaAl(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, 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: 1699053
• Report Number(s): mp-1210454
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Na-O-S
NaAl(SO4)2
crystal structure