Materials Data on K5Fe2Te5 by Materials Project

Abstract

K5Fe2Te5 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share edges with six equivalent FeTe4 tetrahedra. All K–Te bond lengths are 3.50 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.64–4.17 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–3.95 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–3.72 Å. Fe+2.50+ is bonded to four Te2- atoms to form FeTe4 tetrahedra that share an edgeedge with one KTe6 octahedra and edges with two equivalent FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.60–2.63 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight K1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Fe+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to six K1+ and three equivalent Fe+2.50+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.50+ atom.