Materials Data on BaFe2P4H4O17 by Materials Project

Abstract

BaFe2P4H4O17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted water-like geometry to one Ba, one P, and one H atom. In the third O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one P, and one H atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ba, one Fe, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ba, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ba, one Fe, and one P atom. In the eleventh O site, O is bonded in a water-like geometry to one P and one H atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Fe, one P, and one H atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ba atom.