Materials Data on K3GeTe3 by Materials Project

Abstract

K3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Te bond distances ranging from 3.53–3.93 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 3.59–3.79 Å. In the third K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing KTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of K–Te bond distances ranging from 3.46–3.79 Å. In the fourth 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 3.53–3.69 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded to six K1+ and one Ge3+ atom to form a mixture of distorted edge, face, and corner-sharing TeK6Ge pentagonal bipyramids. In the third Te2- site, Te2- is bonded to six K1+ and one Ge3+ atom to form a mixture of distorted edge, face, and corner-sharing TeK6Ge pentagonal bipyramids.