Materials Data on Mg5Se by Materials Project

Abstract

Mg5Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.28 Å. Both Mg–Se bond lengths are 2.76 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.44 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.44 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.69 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.80 Å. Se is bonded in a 6-coordinate geometry to six Mg atoms.