Materials Data on In2Sb2H16C4Se7N2 by Materials Project

Abstract

In2Sb2Se7((CH3)2NH2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two In2Sb2Se7 sheets oriented in the (1, 0, 0) direction. In each In2Sb2Se7 sheet, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.64 Å. Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one In3+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Sb3+ atom.