Materials Data on SnC8(S3N)2 by Materials Project

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

DOI:https://doi.org/10.17188/1739780· OSTI ID:1739780

(C)4Sn(CS)2(C3N)2Sn3C20(N3S11)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; eight methane molecules; two Sn(CS)2 clusters; and one Sn3C20(N3S11)2 sheet oriented in the (0, 0, 1) direction. In each Sn(CS)2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 3.05 Å. C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the Sn3C20(N3S11)2 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted octahedral geometry to six S2- atoms. There are two shorter (2.33 Å) and four longer (2.66 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.01 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. In the second C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two S2- atoms. The C–N bond length is 1.54 Å. There is one shorter (1.79 Å) and one longer (1.88 Å) C–S bond length. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C2+ site, C2+ is bonded in a water-like geometry to two equivalent S2- atoms. Both C–S bond lengths are 1.69 Å. In the fifth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.42 Å. The C–S bond length is 1.64 Å. In the sixth C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C2+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Sn2+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Sn2+ and two C2+ atoms. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ 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: 1739780
• Report Number(s): mp-1179442
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-N-S-Sn
SnC8(S3N)2
crystal structure