Materials Data on Na3CaAl3Si3SO16 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677087· OSTI ID:1677087

Na3CaAl3Si3SO16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.59 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-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: 1677087
• Report Number(s): mp-1173736
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-Na-O-S-Si
Na3CaAl3Si3SO16
crystal structure