DOI: 10.17188/1679740
title: Materials Data on HgAs2Xe5F22 by Materials Project

description: Xe5HgAs2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Xe5HgAs2F22 clusters. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.11 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. Hg is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hg–F bond distances ranging from 2.31–2.64 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There is five shorter (1.77 Å) and one longer (1.82 Å) As–F bond length. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Hg atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the twelfth F site, F is bonded in a single-bond geometry to one Hg and one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Hg atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one Hg and one As atom. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one As atom.