Materials Data on Sn3H6CNO7 by Materials Project

Abstract

Sn3CNH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3CNH6O7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.27 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.88–2.19 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.12 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sn+2.33+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.33+ atom.