Materials Data on CoAs2S6(NF3)6 by Materials Project

Co(AsF6)2(NSF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt molecules, four AsF6 clusters, and twelve NSF clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are six 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 the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NSF cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one F1- atom. The S–F bond length is 1.68 Å. F1- is bonded in a single-bond geometry to one S2- atom.