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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Tb by Materials Project

K3Tb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Tb atoms to form distorted KK8Tb4 cuboctahedra that share corners with four equivalent TbK12 cuboctahedra, corners with fourteen equivalent KK8Tb4 cuboctahedra, edges with six equivalent TbK12 cuboctahedra, edges with twelve equivalent KK8Tb4 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with sixteen equivalent KK8Tb4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.20–4.44 Å. There are two shorter (4.30 Å) and two longer (4.32 Å) K–Tb bond lengths. Tb is bonded to twelve equivalent K atoms to form TbK12 cuboctahedra that share corners with six equivalent TbK12 cuboctahedra, corners with twelve equivalent KK8Tb4 cuboctahedra, edges with eighteen equivalent KK8Tb4 cuboctahedra, faces with eight equivalent TbK12 cuboctahedra, and faces with twelve equivalent KK8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tb by Materials Project

K3Tb 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 Tb atoms to form KK8Tb4 cuboctahedra that share corners with twelve equivalent KK8Tb4 cuboctahedra, edges with eight equivalent KK8Tb4 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with ten equivalent KK8Tb4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.42 Å) K–K bond lengths. All K–Tb bond lengths are 4.42 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Tb atoms. All K–Tb bond lengths are 4.11 Å. Tb is bonded to twelve K atoms to form TbK12 cuboctahedra that share corners with four equivalent TbK12 cuboctahedra, edges with eight equivalent TbK12 cuboctahedra, edges with sixteen equivalent KK8Tb4 cuboctahedra, faces with four equivalent TbK12 cuboctahedra, and faces with eight equivalent KK8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tb by Materials Project

K3Tb 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 Tb atoms. All K–K bond lengths are 4.21 Å. All K–Tb bond lengths are 4.21 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Tb is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗