Materials Data on Mo6N2Cl14O by Materials Project

Mo6N2OCl14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one OCl6 pentagonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.56 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.57 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent OCl6 pentagonal pyramids and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.56 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.15 Å) and two longer (3.38 Å) N–Cl bond lengths. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (3.49 Å) and two longer (3.55 Å) N–Cl bond lengths. O2- is bonded to six Cl1- atoms to form distorted OCl6 pentagonal pyramids that share corners with six MoCl5 square pyramids and edges with two equivalent OCl6 pentagonal pyramids. There are four shorter (3.28 Å) and two longer (3.54 Å) O–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and three N3- atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and two equivalent O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.67+, one N3-, and one O2- atom.