DOI: 10.17188/1271998
title: Materials Data on AsSeS2N2ClF6 by Materials Project

description: As2N2SeS2ClF12N2SeS2Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N2SeS2Cl clusters and two As2N2SeS2ClF12 ribbons oriented in the (0, 0, 1) direction. In each N2SeS2Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.77 Å. The N–S bond length is 1.60 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. Se2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In each As2N2SeS2ClF12 ribbon, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.77 Å. The N–S bond length is 1.60 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. Se2- is bonded in a 2-coordinate geometry to one N4+, one S2-, one Cl1-, and three F1- atoms. The Se–S bond length is 2.35 Å. The Se–Cl bond length is 2.24 Å. There are a spread of Se–F bond distances ranging from 2.84–3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and one Se2- atom. Cl1- is bonded in a single-bond geometry to one Se2- atom. There are twelve 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 single-bond geometry to one As5+ 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+ 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+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom. 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+ and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom.