Materials Data on BaCo2P2H2O9 by Materials Project

Abstract

BaCo2P2H2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Co–O bond distances ranging from 2.04–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom.