Materials Data on K3SnTe3 by Materials Project

Abstract

K3SnTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 3.47–4.17 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of K–Te bond distances ranging from 3.58–3.76 Å. In the third 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 3.50–4.00 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All Sn–Te bond lengths are 2.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded to six K1+ and one Sn3+ atom to form distorted edge-sharing TeK6Sn pentagonal bipyramids.