Materials Data on AlSi2HC6NCl3 by Materials Project

Abstract

AlSi2C6NHCl3 is Protactinium structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four AlSi2C6NHCl3 clusters. Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 1.88 Å. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three C1- atoms. There are a spread of Si–C bond distances ranging from 1.96–2.00 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three C1- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.88–2.11 Å. The Si–N bond length is 1.67 Å. There are six inequivalent C1- sites. In the first C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.31 Å) and one longer (1.38 Å) C–C bond length. In the second C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. In the third C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.34 Å. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and two C1- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) C–C bond length. In the fifth C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.39 Å. In the sixth C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. N3- is bonded in a distorted trigonal planar geometry to one Al3+, one Si4+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.