Materials Data on AsC3S3NF11 by Materials Project

Abstract

CAsNS3F6CF2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four difluoromethane molecules; four fluoroform molecules; and one CAsNS3F6 sheet oriented in the (0, 0, 1) direction. In the CAsNS3F6 sheet, C4+ is bonded in a distorted bent 120 degrees geometry to one N3+ and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.76 Å. As2+ 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. N3+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 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 7-coordinate geometry to two S2- and five F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.00–3.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ 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 As2+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and two equivalent S2- atoms.