Materials Data on CoAs3OF18 by Materials Project

Abstract

(CoAs3F18)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one CoAs3F18 framework. In the CoAs3F18 framework, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.96–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of As–F bond distances ranging from 1.73–1.87 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.86 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As 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 bent 150 degrees geometry to one Co and one As atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom.