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DOE OSTI2020

Materials Data on K3Tc by Materials Project

K3Tc is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent Tc3- atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. All K–Tc bond lengths are 3.96 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent Tc3- atoms. All K–Tc bond lengths are 4.07 Å. Tc3- is bonded to twelve K1+ atoms to form a mixture of face, edge, and corner-sharing TcK12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3Tc by Materials Project

KK2Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four potassium molecules and one K2Tc framework. In the K2Tc framework, K1+ is bonded to four equivalent Tc3- atoms to form a mixture of edge and corner-sharing KTc4 tetrahedra. All K–Tc bond lengths are 3.87 Å. Tc3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗