Materials Data on Sc2Mn12GaGe11 by Materials Project

Abstract

Sc2Mn12GaGe11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to eight Ge atoms to form distorted edge-sharing ScGe8 hexagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.74–2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Ge atoms. The Mn–Ga bond length is 2.53 Å. There are a spread of Mn–Ge bond distances ranging from 2.49–2.67 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.50–2.66 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.96 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ga atoms. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.