Materials Data on LiEr4(HCl)4 by Materials Project

Abstract

LiEr4(HCl)4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LiEr4(HCl)4 sheets oriented in the (0, 0, 1) direction. Li is bonded to six equivalent Cl atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four H and three equivalent Cl atoms. There are one shorter (2.17 Å) and three longer (2.18 Å) Er–H bond lengths. All Er–Cl bond lengths are 2.86 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to four H and three equivalent Cl atoms. There are three shorter (2.21 Å) and one longer (2.27 Å) Er–H bond lengths. All Er–Cl bond lengths are 2.71 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Er atoms to form HEr4 tetrahedra that share corners with three equivalent ClLi3Er3 octahedra, corners with six equivalent HEr4 tetrahedra, and edges with three equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H site, H is bonded to four Er atoms to form HEr4 tetrahedra that share corners with three equivalent ClLi3Er3 octahedra, corners with six equivalent HEr4 tetrahedra, edges with three equivalent ClLi3Er3 octahedra, and edges with three equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Er atoms. In the second Cl site, Cl is bonded to three equivalent Li and three equivalent Er atoms to form ClLi3Er3 octahedra that share corners with three equivalent ClLi3Er3 octahedra, corners with six HEr4 tetrahedra, edges with nine equivalent ClLi3Er3 octahedra, and edges with three equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.