Materials Data on Na6Sn2C4SO16 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298685· OSTI ID:1298685

Na6Sn2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–80°. There are a spread of Na–O bond distances ranging from 2.45–2.49 Å. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share edges with six equivalent NaO6 octahedra. All Sn–O bond lengths are 2.51 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sn2+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids.

• 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: 1298685
• Report Number(s): mp-769261
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Na-O-S-Sn
Na6Sn2C4SO16
crystal structure