Materials Data on SnH6C2S by Materials Project

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

DOI:https://doi.org/10.17188/1748864· OSTI ID:1748864

SnC2H6S crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four hexamethylcyclotristannathiane molecules. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two equivalent C4- and two equivalent S2- atoms to form corner-sharing SnC2S2 tetrahedra. Both Sn–C bond lengths are 2.16 Å. Both Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to two C4- and two S2- atoms to form corner-sharing SnC2S2 tetrahedra. There are one shorter (2.15 Å) and one longer (2.17 Å) Sn–C bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Sn–S bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms.

• 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: 1748864
• Report Number(s): mp-1200653
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-S-Sn
SnH6C2S
crystal structure