Materials Data on MoH14C6N2(O2F)2 by Materials Project

Abstract

MoC6N2H14(O2F)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoC6N2H14(O2F)2 clusters. Mo2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (1.73 Å) and two longer (2.30 Å) Mo–O bond lengths. Both Mo–F bond lengths are 1.94 Å. There are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to three C atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo2+ and one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. F1- is bonded in a single-bond geometry to one Mo2+ atom.