Materials Data on Mo2C8Br8N2O3 by Materials Project

Abstract

Mo2O3Br8(C)3C2NC3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four ch3nc molecules; twelve methane molecules; and four Mo2O3Br8 clusters. In each Mo2O3Br8 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to five Br1- atoms to form distorted edge-sharing MoBr5 trigonal bipyramids. There are a spread of Mo–Br bond distances ranging from 2.41–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Both O–O bond lengths are 1.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The O–Br bond length is 3.53 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Mo6+ atom.