Materials Data on K3MoCl6 by Materials Project
K3MoCl6 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.73 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.55 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.71 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.46 Å) and two longer (2.49 Å) Mo–Cl bond lengths. In the second Mo3+ site, Mo3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Mo–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Mo3+ atom.