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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Zr by Materials Project

K3Zr 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 Zr atoms to form a mixture of distorted edge, corner, and face-sharing KK4Zr4 tetrahedra. All K–K bond lengths are 4.04 Å. All K–Zr bond lengths are 4.04 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Zr is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zr by Materials Project

K3Zr 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 Zr atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent KK8Zr4 cuboctahedra, edges with eight equivalent ZrK12 cuboctahedra, edges with sixteen equivalent KK8Zr4 cuboctahedra, faces with four equivalent ZrK12 cuboctahedra, and faces with fourteen equivalent KK8Zr4 cuboctahedra. All K–K bond lengths are 4.20 Å. All K–Zr bond lengths are 4.20 Å. Zr is bonded to twelve equivalent K atoms to form ZrK12 cuboctahedra that share corners with twelve equivalent ZrK12 cuboctahedra, edges with twenty-four equivalent KK8Zr4 cuboctahedra, faces with six equivalent ZrK12 cuboctahedra, and faces with twelve equivalent KK8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zr by Materials Project

K3Zr 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 Zr atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent KK8Zr4 cuboctahedra, edges with eight equivalent KK8Zr4 cuboctahedra, edges with eight equivalent ZrK12 cuboctahedra, faces with four equivalent ZrK12 cuboctahedra, and faces with ten equivalent KK8Zr4 cuboctahedra. There are four shorter (4.08 Å) and four longer (4.24 Å) K–K bond lengths. All K–Zr bond lengths are 4.24 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Zr atoms. All K–Zr bond lengths are 4.08 Å. Zr is bonded to twelve K atoms to form ZrK12 cuboctahedra that share corners with four equivalent ZrK12 cuboctahedra, edges with eight equivalent ZrK12 cuboctahedra, edges with sixteen equivalent KK8Zr4 cuboctahedra, faces with four equivalent ZrK12 cuboctahedra, and faces with eight equivalent KK8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗