Materials Data on Mn4Hg3Au by Materials Project

Abstract

Mn4AuHg3 is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.81 Å. There are four shorter (2.86 Å) and two longer (2.93 Å) Mn–Hg bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to two equivalent Au and six Hg atoms. Both Mn–Au bond lengths are 2.79 Å. There are four shorter (2.89 Å) and two longer (2.98 Å) Mn–Hg bond lengths. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Au and four Hg atoms. All Mn–Au bond lengths are 2.87 Å. There are two shorter (2.86 Å) and two longer (2.90 Å) Mn–Hg bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Hg atoms. There are six shorter (2.87 Å) and two longer (2.90 Å) Mn–Hg bond lengths. Au is bonded in a 8-coordinate geometry to eight Mn and two equivalent Hg atoms. Both Au–Hg bond lengths are 3.07 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Hg site, Hg is bonded in a 10-coordinate geometry to eight Mn and two equivalent Au atoms. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Mn atoms.