Materials Data on Co3(PO8)2 by Materials Project

Abstract

Co3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3(PO8)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.66–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.77 Å) and two longer (1.94 Å) Co–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Co and one P atom.