Materials Data on S4IN3Cl2 by Materials Project
N3S4ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one N3S4ICl2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.81 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.80 Å. I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.65 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four S2- and one I1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one I1- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1268802
- Report Number(s):
- mp-555435
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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