Materials Data on Mg5As by Materials Project

Abstract

Mg5As crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent As atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.31 Å. All Mg–As bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent As atoms. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–As bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.31 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent As atoms. Both Mg–As bond lengths are 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent As atoms. Both Mg–As bond lengths are 2.91 Å. As is bonded in a 10-coordinate geometry to ten Mg atoms.