Materials Data on SnH7C2SeClO3 by Materials Project

Abstract

SnC2H7SeO3Cl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SnC2H7SeO3Cl ribbon oriented in the (1, 0, 0) direction. Sn2+ is bonded in a 6-coordinate geometry to two C, three O2-, and one Cl1- atom. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.24–2.71 Å. The Sn–Cl bond length is 2.53 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sn2+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one Se2- atom. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.