Materials Data on As4S11(N6Cl7)2 by Materials Project
SN2(NS)10(AsCl4)2(AsCl3)2 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of eight trichloroarsine molecules, four AsCl4 clusters, eight NS clusters, and four SN2 clusters. In each AsCl4 cluster, As5+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.25–2.91 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent As5+ atoms. In each NS cluster, there are five inequivalent N+1.33+ sites. In the first N+1.33+ site, N+1.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N+1.33+ site, N+1.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the third N+1.33+ site, N+1.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the fourth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. In the fifth N+1.33+ site, N+1.33+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two N+1.33+ atoms. In each SN2 cluster, N+1.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two equivalent N+1.33+ atoms.
- 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:
- 1286189
- Report Number(s):
- mp-706455
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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