Materials Data on FeCuH4S2O13 by Materials Project

Abstract

FeCuH4S2O13 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeCuH4S2O13 sheet oriented in the (1, 0, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.52 Å. There are three 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 0.99 Å. In the second 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 third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one H atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a water-like geometry to one Cu and one H atom. In the fourth O site, O is bonded in a water-like geometry to one Cu and one H atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom.