Materials Data on LaMgI5 by Materials Project

Abstract

MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with four equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mg–I bond distances ranging from 2.75–2.82 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra and corners with four equivalent MgI4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of La–I bond distances ranging from 3.17–3.22 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a bent 150 degrees geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom.