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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf5Sc by Materials Project

ScHf5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded to twelve Hf atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent HfHf9Sc3 cuboctahedra, edges with six equivalent ScHf12 cuboctahedra, edges with twelve HfHf10Sc2 cuboctahedra, faces with two equivalent ScHf12 cuboctahedra, and faces with eighteen HfHf10Sc2 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Sc–Hf bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the second Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the third Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.13 Å. In the fourth Hf site, Hf is bonded to three equivalent Sc and nine Hf atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent ScHf12 cuboctahedra, corners with nine equivalent HfHf9Sc3 cuboctahedra, edges with eighteen HfHf10Sc2 cuboctahedra, faces with three equivalent ScHf12 cuboctahedra, and faces with seventeen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSc by Materials Project

ScHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Hf atoms to form ScHf6Sc6 cuboctahedra that share corners with eighteen equivalent ScHf6Sc6 cuboctahedra, edges with six equivalent ScHf6Sc6 cuboctahedra, edges with twelve equivalent HfHf6Sc6 cuboctahedra, faces with eight equivalent ScHf6Sc6 cuboctahedra, and faces with twelve equivalent HfHf6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.24 Å. All Sc–Hf bond lengths are 3.17 Å. Hf is bonded to six equivalent Sc and six equivalent Hf atoms to form HfHf6Sc6 cuboctahedra that share corners with eighteen equivalent HfHf6Sc6 cuboctahedra, edges with six equivalent HfHf6Sc6 cuboctahedra, edges with twelve equivalent ScHf6Sc6 cuboctahedra, faces with eight equivalent HfHf6Sc6 cuboctahedra, and faces with twelve equivalent ScHf6Sc6 cuboctahedra. All Hf–Hf bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗