DOE OSTI2020
K6MnTe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- atoms to form distorted KTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with eight equivalent KTe4 tetrahedra, and an edgeedge with one MnTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.47–3.55 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.09 Å. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent KTe4 tetrahedra and edges with three equivalent KTe4 tetrahedra. All Mn–Te bond lengths are 2.78 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to nine K1+ and one Mn2+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Mn2+ atom.