Materials Data on SnH12C6S2(NO)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704652· OSTI ID:1704652

SnC6H12S2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SnC6H12S2(NO)2 clusters. Sn2+ is bonded in a 2-coordinate geometry to two S2- and two O2- atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Sn–S bond lengths. There are one shorter (2.25 Å) and one longer (2.43 Å) Sn–O bond lengths. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.74 Å. The C–O bond length is 1.30 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.76 Å. The C–O bond length is 1.28 Å. 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. In the fourth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth 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 sixth 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. There are twelve 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth 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 a 2-coordinate 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sn2+ and one C atom. In the second O2- site, O2- is bonded in a distorted single-bond 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: 1704652
• Report Number(s): mp-1202452
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-S-Sn
SnH12C6S2(NO)2
crystal structure