Materials Data on CuAs2S8N8(OF7)4 by Materials Project
Cu(AsF6)2(NSF2NS(O)F2)4 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four copper molecules, eight AsF6 clusters, and sixteen NSF2NS(O)F2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.52 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two F1- atoms to form corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.56 Å. In the second S2- site, S2- is bonded to two N5+ and two F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.59 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- 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:
- 1271176
- Report Number(s):
- mp-559978
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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