Materials Data on As2PHBr3F11 by Materials Project

Abstract

PHBr3As2F11 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two phosphorus tribromide molecules and two As2F11 clusters. In each As2F11 cluster, there are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to six F1- atoms to form corner-sharing AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is five shorter (1.76 Å) and one longer (1.90 Å) As–F bond length. In the second As4+ site, As4+ is bonded to six F1- atoms to form corner-sharing AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of As–F bond distances ranging from 1.74–2.09 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As4+ atom.