Materials Data on SrMg6Mo by Materials Project

Abstract

SrMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Mo2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Mo atoms to form distorted MgSr2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Mo2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. There are one shorter (3.25 Å) and one longer (3.31 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Mo2 cuboctahedra.