Materials Data on SbAs3(S2F3)2 by Materials Project

Abstract

SbAs3(S2F3)2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two SbAs3(S2F3)2 ribbons oriented in the (0, 0, 1) direction. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.41 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent As5+, one S2-, and one F1- atom. The S–S bond length is 2.01 Å. The S–F bond length is 2.98 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one As5+, one S2-, and one F1- atom. The S–F bond length is 2.93 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1- and one S2- atom.