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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Hf by Materials Project

K3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with fourteen equivalent KK8Hf4 cuboctahedra. All K–K bond lengths are 4.09 Å. All K–Hf bond lengths are 4.09 Å. Hf is bonded to twelve equivalent K atoms to form HfK12 cuboctahedra that share corners with twelve equivalent HfK12 cuboctahedra, edges with twenty-four equivalent KK8Hf4 cuboctahedra, faces with six equivalent HfK12 cuboctahedra, and faces with twelve equivalent KK8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Hf by Materials Project

K3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with ten equivalent KK8Hf4 cuboctahedra. There are four shorter (4.07 Å) and four longer (4.23 Å) K–K bond lengths. All K–Hf bond lengths are 4.23 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Hf atoms. All K–Hf bond lengths are 4.07 Å. Hf is bonded to twelve K atoms to form HfK12 cuboctahedra that share corners with four equivalent HfK12 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with eight equivalent KK8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Hf by Materials Project

K3Hf is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Hf atoms to form a mixture of distorted face, edge, and corner-sharing KK4Hf4 tetrahedra. All K–K bond lengths are 3.98 Å. All K–Hf bond lengths are 3.98 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Hf is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗