Materials Data on MgPb5 by Materials Project

Abstract

MgPb5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPb5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.33–3.55 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.40 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and one Pb atom. The Pb–Pb bond length is 3.41 Å. In the third Pb site, Pb is bonded in a distorted single-bond geometry to one Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.38 Å. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and five Pb atoms.