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DOE OSTI2020

Materials Data on K3Mn by Materials Project

K3Mn 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 Mn atoms to form distorted KK8Mn4 cuboctahedra that share corners with twelve equivalent KK8Mn4 cuboctahedra, edges with eight equivalent MnK12 cuboctahedra, edges with sixteen equivalent KK8Mn4 cuboctahedra, faces with four equivalent MnK12 cuboctahedra, and faces with fourteen equivalent KK8Mn4 cuboctahedra. All K–K bond lengths are 4.06 Å. All K–Mn bond lengths are 4.06 Å. Mn is bonded to twelve equivalent K atoms to form MnK12 cuboctahedra that share corners with twelve equivalent MnK12 cuboctahedra, edges with twenty-four equivalent KK8Mn4 cuboctahedra, faces with six equivalent MnK12 cuboctahedra, and faces with twelve equivalent KK8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3Mn by Materials Project

K3Mn 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 Mn atoms to form a mixture of distorted edge, corner, and face-sharing KK4Mn4 tetrahedra. All K–K bond lengths are 3.98 Å. All K–Mn 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. Mn is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3Mn by Materials Project

K3Mn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted water-like geometry to two equivalent Mn atoms. Both K–Mn bond lengths are 3.87 Å. In the second K site, K is bonded in a square co-planar geometry to four equivalent Mn atoms. All K–Mn bond lengths are 4.09 Å. Mn is bonded to eight K atoms to form a mixture of distorted edge and corner-sharing MnK8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3Mn by Materials Project

K3Mn is alpha bismuth trifluoride 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 four equivalent K and four equivalent Mn atoms to form distorted KK4Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with sixteen KK4Mn4 cuboctahedra, edges with four equivalent MnK12 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, and faces with six equivalent KK4Mn4 cuboctahedra. All K–K bond lengths are 4.08 Å. All K–Mn bond lengths are 4.08 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Mn atoms to form KK8Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with twenty KK4Mn4 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, faces with four equivalent KK8Mn4 cuboctahedra, and faces with six equivalent MnK12 cuboctahedra. All K–Mn bond lengths are 4.20 Å. Mn is bonded to twelve K atoms to form MnK12 cuboctahedra that share corners with four equivalent MnK12 cuboctahedra, corners with twenty-four KK4Mn4 cuboctahedra, edges with eight equivalent KK4Mn4 cuboctahedra, edges with eight equivalent MnK12 cuboctahedra, faces with four equivalent MnK12 cuboctahedra, and faces with six equivalent KK8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗