Materials Data on AgMo6Cl13 by Materials Project

Mo6AgCl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.46 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.46–2.50 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.58 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.60 Å. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.63–2.74 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms.