Materials Data on AsC2S3NF8 by Materials Project

Abstract

CAsNS3F6CF2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two difluoromethane molecules and one CAsNS3F6 ribbon oriented in the (0, 1, 0) direction. In the CAsNS3F6 ribbon, C4+ is bonded in a distorted bent 120 degrees geometry to one N1+ and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.76 Å. 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. N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two S2- and six F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.05–3.34 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent S2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- 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 distorted single-bond geometry to one As5+ and one S2- atom.