DOE OSTI2020
Ce3Sc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with twelve CeCe9Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with eighteen CeCe9Sc3 cuboctahedra. All Ce–Ce bond lengths are 3.39 Å. In the third Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with seventeen CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe13Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the fourth Ce site, Ce is bonded to sixteen Ce atoms to form CeCe16 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with sixteen CeCe9Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with thirty-four CeCe9Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, and faces with twenty-one CeCe9Sc3 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to thirteen Ce and three equivalent Sc atoms to form CeCe13Sc3 cuboctahedra that share corners with five equivalent ScCe6Sc6 cuboctahedra, corners with seventeen CeCe9Sc3 cuboctahedra, edges with four equivalent ScCe6Sc6 cuboctahedra, edges with twenty CeCe9Sc3 cuboctahedra, faces with nine equivalent ScCe6Sc6 cuboctahedra, and faces with twenty-five CeCe13Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. All Ce–Sc bond lengths are 3.39 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve equivalent CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å. In the second Sc site, Sc is bonded to six Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six equivalent ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å.