Materials Data on AgAu by Materials Project

AuAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au6 cuboctahedra that share corners with twelve AuAg6Au6 cuboctahedra, edges with twelve AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AuAg6Au6 cuboctahedra, and faces with twelve AgAg6Au6 cuboctahedra. All Au–Au bond lengths are 2.95 Å. All Au–Ag bond lengths are 2.94 Å. In the second Au1- site, Au1- is bonded to ten equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au10 cuboctahedra that share corners with ten AgAg6Au6 cuboctahedra, corners with twelve AuAg6Au6 cuboctahedra, edges with eight AgAg6Au6 cuboctahedra, edges with sixteen AuAg6Au6 cuboctahedra, faces with sixteen equivalent AuAg6Au10 cuboctahedra, and faces with eighteen AgAg6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–5.89 Å. All Au–Ag bond lengths are 2.94 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with twelve AgAg6Au6 cuboctahedra, edges with twelve equivalent AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with twelve equivalent AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. In the second Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Au bond lengths are 2.94 Å. All Ag–Ag bond lengths are 2.95 Å. In the third Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å.

AuAg（金银金属间化合物）以三方晶系R-3m空间群结晶，其结构为三维网状结构。存在两类不等价的Au1⁻位点。在第一类Au1⁻位点中，Au1⁻与六个等价的Au1⁻原子及六个Ag1⁺原子成键，形成畸变的AuAg₆Au₆立方八面体团簇；该团簇与十二个AuAg₆Au₆立方八面体共享顶点，与十二个AuAg₆Au₆立方八面体共享棱边，与十二个AgAg₆Au₆立方八面体共享棱边，与六个等价的AuAg₆Au₆立方八面体共享面，与十二个AgAg₆Au₆立方八面体共享面。所有Au-Au键长均为2.95埃（Å），所有Au-Ag键长均为2.94埃（Å）。在第二类Au1⁻位点中，Au1⁻与十个等价的Au1⁻原子及六个Ag1⁺原子成键，形成畸变的AuAg₆Au₁₀立方八面体团簇；该团簇与十个AgAg₆Au₆立方八面体共享顶点，与十二个AuAg₆Au₆立方八面体共享顶点，与八个AgAg₆Au₆立方八面体共享棱边，与十六个AuAg₆Au₆立方八面体共享棱边，与十六个等价的AuAg₆Au₁₀立方八面体共享面，与十八个AgAg₆Au₆立方八面体共享面。Au-Au键距分布范围为2.95~5.89埃（Å），所有Au-Ag键长均为2.94埃（Å）。存在三类不等价的Ag1⁺位点。在第一类Ag1⁺位点中，Ag1⁺与六个等价的Au1⁻原子及六个等价的Ag1⁺原子成键，形成畸变的AgAg₆Au₆立方八面体团簇；该团簇与十二个AgAg₆Au₆立方八面体共享顶点，与十二个等价的AuAg₆Au₆立方八面体共享棱边，与十二个AgAg₆Au₆立方八面体共享棱边，与六个等价的AgAg₆Au₆立方八面体共享面，与十二个等价的AuAg₆Au₆立方八面体共享面。所有Ag-Ag键长均为2.95埃（Å）。在第二类Ag1⁺位点中，Ag1⁺与六个Au1⁻原子及六个等价的Ag1⁺原子成键，形成畸变的AgAg₆Au₆立方八面体团簇；该团簇与五个等价的AuAg₆Au₁₀立方八面体共享顶点，与十二个AgAg₆Au₆立方八面体共享顶点，与十个AuAg₆Au₆立方八面体共享棱边，与十二个AgAg₆Au₆立方八面体共享棱边，与六个等价的AgAg₆Au₆立方八面体共享面，与十五个AuAg₆Au₆立方八面体共享面。所有Ag-Au键长均为2.94埃（Å），所有Ag-Ag键长均为2.95埃（Å）。在第三类Ag1⁺位点中，Ag1⁺与六个Au1⁻原子及六个等价的Ag1⁺原子成键，形成畸变的AgAg₆Au₆立方八面体团簇；该团簇与五个等价的AuAg₆Au₁₀立方八面体共享顶点，与十二个AgAg₆Au₆立方八面体共享顶点，与十个AuAg₆Au₆立方八面体共享棱边，与十二个AgAg₆Au₆立方八面体共享棱边，与六个等价的AgAg₆Au₆立方八面体共享面，与十五个AuAg₆Au₆立方八面体共享面。所有Ag-Ag键长均为2.95埃（Å）。