Materials Data on Sb2H30C9(NCl3)3 by Materials Project

Abstract

((CH3)3NH)3Sb2Cl9 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of six trimethylazanium molecules and one Sb2Cl9 sheet oriented in the (1, 0, 0) direction. In the Sb2Cl9 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.43–3.28 Å. In the second Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.44–3.43 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Sb atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Sb atoms.