Materials Data on ThSc by Materials Project
ThSc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Sc atoms to form ThTh6Sc6 cuboctahedra that share corners with twelve ThTh6Sc6 cuboctahedra, edges with twelve ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ThTh6Sc6 cuboctahedra, and faces with twelve ScTh6Sc6 cuboctahedra. All Th–Th bond lengths are 3.46 Å. All Th–Sc bond lengths are 3.39 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sc atoms to form ThTh10Sc6 cuboctahedra that share corners with ten ScTh6Sc6 cuboctahedra, corners with twelve ThTh6Sc6 cuboctahedra, edges with eight ScTh6Sc6 cuboctahedra, edges with sixteen ThTh6Sc6 cuboctahedra, faces with sixteen equivalent ThTh10Sc6 cuboctahedra, and faces with eighteen ScTh6Sc6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.46–6.92 Å. All Th–Sc bond lengths are 3.39 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with twelve ScTh6Sc6 cuboctahedra, edges with twelve equivalent ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with twelve equivalent ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å. In the second Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Th bond lengths are 3.39 Å. All Sc–Sc bond lengths are 3.46 Å. In the third Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å.