Materials Data on K3Tc2Cl8O3 by Materials Project

Abstract

K3Tc2O3Cl8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–Cl bond distances ranging from 3.23–3.43 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.82 Å. Tc+5.50+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.33–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Tc+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc+5.50+ atom.