DOI: 10.17188/1280992
title: Materials Data on TeAs(Se2F3)2 by Materials Project

description: AsTe(Se2F3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent As2+ sites. In the first As2+ site, 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. In the second As2+ site, 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 Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se atoms. There are a spread of Te–Se bond distances ranging from 2.61–2.64 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to three Se and one F1- atom. There are a spread of Te–Se bond distances ranging from 2.62–2.64 Å. The Te–F bond length is 3.01 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the second Se site, Se is bonded in a water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.30 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.32 Å. The Se–F bond length is 3.08 Å. In the fourth Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–F bond length is 3.01 Å. In the fifth Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.32 Å. In the sixth Se site, Se is bonded in a 2-coordinate geometry to two Se and one F1- atom. The Se–Se bond length is 2.38 Å. The Se–F bond length is 3.17 Å. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Te4+, one Se, and two F1- atoms. There are one shorter (3.11 Å) and one longer (3.16 Å) Se–F bond lengths. In the eighth Se site, Se is bonded in a 3-coordinate geometry to two Se and two F1- atoms. There are one shorter (3.07 Å) and one longer (3.17 Å) Se–F bond lengths. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ and two Se atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Te4+ 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 Se atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se atom.