Materials Data on Te2As(SeF2)3 by Materials Project

Abstract

AsTe2(SeF2)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Te–Se bond lengths. In the second Te5+ site, Te5+ is bonded in a single-bond geometry to one Se2- atom. The Te–Se bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te5+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.32 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Te5+ and one F1- atom. The Se–F bond length is 3.07 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. The Se–Se bond length is 2.39 Å. Both Se–F bond lengths are 3.67 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom.