Materials Data on Mg3Au13 by Materials Project
Mg3Au13 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.93–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form MgAu12 cuboctahedra that share corners with four equivalent AuAu12 cuboctahedra, corners with eight MgAu12 cuboctahedra, edges with four equivalent AuAu12 cuboctahedra, a faceface with one AuAu12 cuboctahedra, and faces with five MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.94 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.46- atoms to form MgAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, edges with four equivalent AuAu12 cuboctahedra, a faceface with one AuAu12 cuboctahedra, and faces with four equivalent MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. There are nine inequivalent Au+0.46- sites. In the first Au+0.46- site, Au+0.46- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.46- site, Au+0.46- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and four Au+0.46- atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Au–Au bond lengths. In the third Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fourth Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the fifth Au+0.46- site, Au+0.46- is bonded to twelve Au+0.46- atoms to form AuAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, a faceface with one MgAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are four shorter (2.93 Å) and four longer (2.99 Å) Au–Au bond lengths. In the sixth Au+0.46- site, Au+0.46- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg2+ atoms. In the seventh Au+0.46- site, Au+0.46- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and four Au+0.46- atoms. Both Au–Au bond lengths are 2.95 Å. In the eighth Au+0.46- site, Au+0.46- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the ninth Au+0.46- site, Au+0.46- is bonded to twelve Au+0.46- atoms to form AuAu12 cuboctahedra that share corners with four equivalent MgAu12 cuboctahedra, corners with four equivalent AuAu12 cuboctahedra, edges with four equivalent MgAu12 cuboctahedra, a faceface with one MgAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra.