Materials Data on K2(TcS2)3 by Materials Project

Abstract

K2(TcS2)3 crystallizes in the monoclinic C2/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 S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.54 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.48 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.10–3.62 Å. There are three inequivalent Tc+3.33+ sites. In the first Tc+3.33+ site, Tc+3.33+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.50 Å. In the second Tc+3.33+ site, Tc+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.51 Å. In the third Tc+3.33+ site, Tc+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Tc+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Tc+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Tc+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Tc+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Tc+3.33+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Tc+3.33+ atoms.