Materials Data on LaGd3(ClO)4 by Materials Project

Abstract

Gd3La(OCl)4 is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Gd–O bond lengths. There are four shorter (3.12 Å) and one longer (3.25 Å) Gd–Cl bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and five Cl1- atoms. There are one shorter (2.29 Å) and three longer (2.30 Å) Gd–O bond lengths. There are a spread of Gd–Cl bond distances ranging from 3.13–3.20 Å. La3+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) La–O bond lengths. There are one shorter (3.12 Å) and four longer (3.15 Å) La–Cl bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OLa2Gd2 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OLa2Gd2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent La3+ atoms.