Materials Data on BaFePHO5 by Materials Project

BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and 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 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe2+, and one P5+ atom.