Materials Data on H12C4Se(NO)2 by Materials Project

Abstract

C4H12Se(NO)2 is Hg_xSn-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4H12Se(NO)2 clusters. there are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal non-coplanar geometry to two C and one Se2- atom. The N–Se bond length is 1.87 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. 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 to two equivalent N3- and two equivalent O2- atoms to form SeN2O2 tetrahedra that share corners with four CH3N tetrahedra. Both Se–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Se2- atom.