Materials Data on BaCo2(PO4)2 by Materials Project

Abstract

BaCo2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom.