Materials Data on SbAs3(Se2F3)2 by Materials Project

Abstract

SbAs3(Se2F3)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one SbAs3(Se2F3)2 ribbon oriented in the (0, 1, 0) 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 trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) As–Se bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.53 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two As5+ and one F1- atom. The Se–F bond length is 3.36 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent As5+ and one Se2- atom. The Se–Se bond length is 2.34 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one As5+, one Se2-, and one F1- atom. The Se–F bond length is 2.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and three Se2- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1- 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- atom.