Materials Data on AsC4N2F17 by Materials Project

Abstract

C4AsN2F17 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two C4AsN2F17 clusters. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N2- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.54 Å. There is one shorter (1.32 Å) and two longer (1.34 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one F1- atom. There is one shorter (1.32 Å) and one longer (1.35 Å) C–N bond length. The C–F bond length is 1.32 Å. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one N2- and three F1- atoms. The C–N bond length is 1.45 Å. There is one shorter (1.33 Å) and two longer (1.36 Å) C–F bond length. In the fourth C4+ site, C4+ is bonded to one N2- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.53 Å. All C–F bond lengths are 1.33 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two C4+ and one F1- atom. The N–F bond length is 3.08 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and one F1- atom. The F–F bond length is 2.78 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one N2- and three F1- atoms. There are one shorter (2.18 Å) and one longer (2.94 Å) F–F bond lengths. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one F1- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C4+ and one F1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.