Materials Data on GeSb2H16C4(S3N)2 by Materials Project

Abstract

GeC4Sb2H16(NS3)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. All Ge–S bond lengths are 2.24 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. 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. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.07 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.14 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ge4+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ge4+, one Sb3+, and one H1+ atom.