Materials Data on SnMoH6(CO2)2 by Materials Project

MoSnH6(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent SnC2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. Sn4+ is bonded to two C4- and four O2- atoms to form SnC2O4 octahedra that share corners with four equivalent MoO4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sn4+ atom.