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.

Mg₃Au₁₃结晶于四方晶系P4mm空间群。该结构为三维骨架结构，存在3个非等效的二价镁离子（Mg²⁺）位点。
在第一个Mg²⁺位点中，Mg²⁺与12个电荷为+0.46的金离子（Au⁺0.46⁻）成键，形成兼具共顶点、共边与共面共享特征的MgAu₁₂立方八面体混合结构。Mg-Au键的键长分布范围为2.93~2.96 Å。
在第二个Mg²⁺位点中，Mg²⁺与12个Au⁺0.46⁻成键，形成MgAu₁₂立方八面体；该八面体分别与4个等价的AuAu₁₂立方八面体共顶点、8个MgAu₁₂立方八面体共顶点，与4个等价的AuAu₁₂立方八面体共边，与1个AuAu₁₂立方八面体共面，同时与5个等价的MgAu₁₂立方八面体共面。Mg-Au键的键长分布范围为2.90~2.94 Å。
在第三个Mg²⁺位点中，Mg²⁺与12个Au⁺0.46⁻成键，形成MgAu₁₂立方八面体；该八面体分别与4个等价的MgAu₁₂立方八面体共顶点、4个等价的AuAu₁₂立方八面体共顶点，与4个等价的MgAu₁₂立方八面体共边、4个等价的AuAu₁₂立方八面体共边，与1个AuAu₁₂立方八面体共面，同时与4个等价的MgAu₁₂立方八面体共面。Mg-Au键的键长分布范围为2.90~2.95 Å。
该体系存在9个非等效的Au⁺0.46⁻位点。
在第一个Au⁺0.46⁻位点中，Au⁺0.46⁻以畸变正方形共面构型与4个Mg²⁺成键。
在第二个Au⁺0.46⁻位点中，Au⁺0.46⁻以畸变L型构型与2个等价的Mg²⁺及4个Au⁺0.46⁻成键，Au-Au键长分为两组：2个较短键长为2.97 Å，2个较长键长为3.00 Å。
在第三个Au⁺0.46⁻位点中，Au⁺0.46⁻以畸变矩形跷跷板型构型与4个等价的Mg²⁺成键。
在第四个Au⁺0.46⁻位点中，Au⁺0.46⁻以畸变矩形跷跷板型构型与4个等价的Mg²⁺成键。
在第五个Au⁺0.46⁻位点中，Au⁺0.46⁻与12个Au⁺0.46⁻成键，形成AuAu₁₂立方八面体；该八面体分别与4个等价的MgAu₁₂立方八面体共顶点、4个等价的AuAu₁₂立方八面体共顶点，与4个等价的MgAu₁₂立方八面体共边，与1个MgAu₁₂立方八面体共面，同时与8个等价的AuAu₁₂立方八面体共面。Au-Au键长分为两组：4个较短键长为2.93 Å，4个较长键长为2.99 Å。
在第六个Au⁺0.46⁻位点中，Au⁺0.46⁻以畸变矩形跷跷板型构型与4个等价的Mg²⁺成键。
在第七个Au⁺0.46⁻位点中，Au⁺0.46⁻以畸变L型构型与2个等价的Mg²⁺及4个Au⁺0.46⁻成键，Au-Au键长均为2.95 Å。
在第八个Au⁺0.46⁻位点中，Au⁺0.46⁻与4个Mg²⁺成键，形成兼具畸变共顶点与共边共享特征的AuMg₄立方八面体混合结构。
在第九个Au⁺0.46⁻位点中，Au⁺0.46⁻与12个Au⁺0.46⁻成键，形成AuAu₁₂立方八面体；该八面体分别与4个等价的MgAu₁₂立方八面体共顶点、4个等价的AuAu₁₂立方八面体共顶点，与4个等价的MgAu₁₂立方八面体共边，与1个MgAu₁₂立方八面体共面，同时与8个等价的AuAu₁₂立方八面体共面。