Materials Data on AsC6NF4 by Materials Project

Abstract

C6AsNF4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6AsNF4 clusters. there are six inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one As3- and three F1- atoms. The C–As bond length is 2.06 Å. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the second C+1.67+ site, C+1.67+ is bonded in a distorted trigonal planar geometry to one As3-, one N3-, and one F1- atom. The C–As bond length is 1.86 Å. The C–N bond length is 1.42 Å. The C–F bond length is 1.32 Å. In the third C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.34 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.34 Å. In the sixth C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ atom. As3- is bonded in an L-shaped geometry to two C+1.67+ atoms. N3- is bonded in a trigonal planar geometry to three C+1.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+1.67+ atom.