Materials Data on Sn2As2H22C7(ClO2)2 by Materials Project

Abstract

C2H3Sn2AsH8(CO)4CAsH6Cl(H2)2HCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ethylene molecule, one hydrochloric acid molecule, two hydrogen molecules, one CAsH6Cl cluster, and one Sn2AsH8(CO)4 cluster. In the CAsH6Cl cluster, C+1.71- is bonded in a distorted water-like geometry to one As3-, two H1+, and one Cl1- atom. The C–As bond length is 1.97 Å. Both C–H bond lengths are 1.10 Å. The C–Cl bond length is 2.23 Å. As3- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. Both As–H bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.58 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. Cl1- is bonded in a distorted T-shaped geometry to one C+1.71- and two H1+ atoms. In the Sn2AsH8(CO)4 cluster, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a distorted tetrahedral geometry to two C+1.71- and two O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Sn–C bond lengths. There are one shorter (2.01 Å) and one longer (2.20 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to two C+1.71- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.48 Å) Sn–C bond lengths. There are one shorter (2.04 Å) and one longer (2.29 Å) Sn–O bond lengths. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one H1+, and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.22 Å. In the second C+1.71- site, C+1.71- is bonded in a distorted trigonal non-coplanar geometry to one Sn3+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.71- site, C+1.71- is bonded in a distorted trigonal planar geometry to one Sn3+ and two H1+ atoms. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C+1.71- site, C+1.71- is bonded in a distorted bent 120 degrees geometry to one Sn3+, one As3-, one H1+, and one O2- atom. The C–As bond length is 2.04 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.28 Å. As3- is bonded in a 3-coordinate geometry to one C+1.71-, one H1+, and one O2- atom. The As–H bond length is 1.56 Å. The As–O bond length is 1.88 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.71- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Sn3+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.71- atom.