Materials Data on Na8Al6Si6SO28 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207919· OSTI ID:1207919

Na8Al6Si6SO28 crystallizes in the cubic P23 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.00 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share a cornercorner with one SO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Na–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. All Si–O bond lengths are 1.64 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4 trigonal pyramids. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ 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: 1207919
• Report Number(s): mp-41734
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Na-O-S-Si
Na8Al6Si6SO28
crystal structure