Materials Data on VH6C2S2O7 by Materials Project

Abstract

VS2O7(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight methane molecules and one VS2O7 sheet oriented in the (0, 0, 1) direction. In the VS2O7 sheet, V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.