Materials Data on AsC3S3NF10 by Materials Project

Abstract

CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted 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 single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ 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+ atom. In the second F1- site, F1- is bonded in a distorted 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+ atom. 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 single-bond geometry to one As5+ and one S2- atom.