Materials Data on Hf3ScGa12 by Materials Project

ScHf3Ga12 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, a faceface with one HfGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.81–3.05 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.05 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.82–3.06 Å. In the third Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, a faceface with one ScGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.03 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.99 Å. In the second Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form distorted GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf2Sc2Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.95 Å. In the third Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.94 Å. In the fourth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sc and eight Ga atoms. All Ga–Ga bond lengths are 2.98 Å. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.97 Å. In the seventh Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å. In the eighth Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å.

ScHf3Ga12 衍生自硅化铀（Uranium Silicide），呈三维晶体结构，结晶于四方晶系P4mm（tetragonal P4mm）空间群。钪（Scandium, Sc）原子与十二个镓（Gallium, Ga）原子配位，形成ScGa12立方八面体（cuboctahedra）；该立方八面体与四个等价的ScGa12立方八面体共享顶点、与四个等价的HfGa12立方八面体共享顶点、与四个等价的HfGa12立方八面体共享边、与十六个GaHf2Sc2Ga8立方八面体共享边、与一个HfGa12立方八面体共享面、与四个等价的ScGa12立方八面体共享面、与八个GaHf2Sc2Ga8立方八面体共享面。Sc-Ga键长分布范围为2.81~3.05埃（Å）。
该晶体存在三个非等效铪（Hafnium, Hf）位点：
第一个铪位点：铪原子与十二个镓原子配位，形成HfGa12立方八面体；该立方八面体与八个HfGa12立方八面体共享顶点、与四个等价的HfGa12立方八面体共享边、与十六个GaHf4Ga8立方八面体共享边、与五个HfGa12立方八面体共享面、与八个GaHf4Ga8立方八面体共享面。Hf-Ga键长分布范围为2.81~3.05埃。
第二个铪位点：铪原子与十二个镓原子配位，形成HfGa12立方八面体；该立方八面体与八个HfGa12立方八面体共享顶点、与四个等价的ScGa12立方八面体共享边、与十六个GaHf2Sc2Ga8立方八面体共享边、与五个HfGa12立方八面体共享面、与八个GaHf4Ga8立方八面体共享面。Hf-Ga键长分布范围为2.82~3.06埃。
第三个铪位点：铪原子与十二个镓原子配位，形成HfGa12立方八面体；该立方八面体与四个等价的ScGa12立方八面体共享顶点、与四个等价的HfGa12立方八面体共享顶点、与四个等价的HfGa12立方八面体共享边、与十六个GaHf4Ga8立方八面体共享边、与一个ScGa12立方八面体共享面、与四个等价的HfGa12立方八面体共享面、与八个GaHf2Sc2Ga8立方八面体共享面。Hf-Ga键长分布范围为2.81~3.03埃。
该晶体存在八个非等效镓位点：
第一个镓位点：镓原子与四个铪原子和八个镓原子配位，形成畸变的GaHf4Ga8立方八面体；该立方八面体与十二个GaHf4Ga8立方八面体共享顶点、与八个HfGa12立方八面体共享边、与八个GaHf2Sc2Ga8立方八面体共享边、与四个HfGa12立方八面体共享面、与十个GaHf4Ga8立方八面体共享面。Ga-Ga键长分布范围为2.81~2.99埃。
第二个镓位点：镓原子与两个等价的钪原子、两个等价的铪原子以及八个镓原子配位，形成畸变的GaHf2Sc2Ga8立方八面体；该立方八面体与十二个GaHf4Ga8立方八面体共享顶点、与四个等价的ScGa12立方八面体共享边、与四个等价的HfGa12立方八面体共享边、与八个GaHf2Sc2Ga8立方八面体共享边、与两个等价的ScGa12立方八面体共享面、与两个等价的HfGa12立方八面体共享面、与十个GaHf2Sc2Ga8立方八面体共享面。Ga-Ga键长分布范围为2.81~2.95埃。
第三个镓位点：镓原子呈畸变类矩形跷跷板配位几何，与四个等价的铪原子和八个镓原子配位，所有Ga-Ga键长均为2.94埃。
第四个镓位点：镓原子呈畸变类矩形跷跷板配位几何，与四个等价的铪原子和八个镓原子配位，所有Ga-Ga键长均为2.99埃。
第五个镓位点：镓原子呈畸变类矩形跷跷板配位几何，与四个等价的钪原子和八个镓原子配位，所有Ga-Ga键长均为2.98埃。
第六个镓位点：镓原子呈畸变类矩形跷跷板配位几何，与四个等价的铪原子和八个镓原子配位，所有Ga-Ga键长均为2.97埃。
第七个镓位点：镓原子与两个等价的钪原子、两个等价的铪原子以及八个镓原子配位，形成GaHf2Sc2Ga8立方八面体；该立方八面体与十二个GaHf2Sc2Ga8立方八面体共享顶点、与四个等价的ScGa12立方八面体共享边、与四个等价的HfGa12立方八面体共享边、与八个GaHf4Ga8立方八面体共享边、与两个等价的ScGa12立方八面体共享面、与两个等价的HfGa12立方八面体共享面、与十个GaHf4Ga8立方八面体共享面。所有Ga-Ga键长均为2.81埃。
第八个镓位点：镓原子与四个铪原子和八个镓原子配位，形成畸变的GaHf4Ga8立方八面体；该立方八面体与十二个GaHf2Sc2Ga8立方八面体共享顶点、与八个HfGa12立方八面体共享边、与八个GaHf4Ga8立方八面体共享边、与四个HfGa12立方八面体共享面、与十个GaHf4Ga8立方八面体共享面。所有Ga-Ga键长均为2.81埃。