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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Th by Materials Project

K3Th 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 Th atoms to form distorted KK8Th4 cuboctahedra that share corners with twelve equivalent KK8Th4 cuboctahedra, edges with eight equivalent ThK12 cuboctahedra, edges with sixteen equivalent KK8Th4 cuboctahedra, faces with four equivalent ThK12 cuboctahedra, and faces with fourteen equivalent KK8Th4 cuboctahedra. All K–K bond lengths are 4.26 Å. All K–Th bond lengths are 4.26 Å. Th is bonded to twelve equivalent K atoms to form ThK12 cuboctahedra that share corners with twelve equivalent ThK12 cuboctahedra, edges with twenty-four equivalent KK8Th4 cuboctahedra, faces with six equivalent ThK12 cuboctahedra, and faces with twelve equivalent KK8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Th by Materials Project

K3Th 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 Th atoms to form distorted KK8Th4 cuboctahedra that share corners with twelve equivalent KK8Th4 cuboctahedra, edges with eight equivalent KK8Th4 cuboctahedra, edges with eight equivalent ThK12 cuboctahedra, faces with four equivalent ThK12 cuboctahedra, and faces with ten equivalent KK8Th4 cuboctahedra. There are four shorter (3.98 Å) and four longer (4.36 Å) K–K bond lengths. All K–Th bond lengths are 4.36 Å. In the second K site, K is bonded in a square co-planar geometry to eight equivalent K and four equivalent Th atoms. All K–Th bond lengths are 3.98 Å. Th is bonded to twelve K atoms to form ThK12 cuboctahedra that share corners with four equivalent ThK12 cuboctahedra, edges with eight equivalent ThK12 cuboctahedra, edges with sixteen equivalent KK8Th4 cuboctahedra, faces with four equivalent ThK12 cuboctahedra, and faces with eight equivalent KK8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Th by Materials Project

K3Th 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 in a distorted body-centered cubic geometry to four equivalent K and four equivalent Th atoms. All K–K bond lengths are 4.15 Å. All K–Th bond lengths are 4.15 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent K and six equivalent Th atoms. All K–Th bond lengths are 4.79 Å. Th is bonded in a body-centered cubic geometry to fourteen K atoms.

36 MATERIALS SCIENCE↗