Materials Data on SnH12C6(S2N)2 by Materials Project
SnC6H12(NS2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnC6H12(NS2)2 clusters. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.80 Å) Sn–S bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.72 Å) and one longer (1.74 Å) C–S bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to three C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sn2+ and one C atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one C 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:
- 1730227
- Report Number(s):
- mp-1204716
- Country of Publication:
- United States
- Language:
- English
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