Materials Data on LiH8C2S2NO5 by Materials Project

Abstract

LiC2NH8S2O5 crystallizes in the orthorhombic Pnna space group. The structure is one-dimensional and consists of two LiC2NH8S2O5 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent N3- and two equivalent O2- atoms to form LiN2O2 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Both Li–N bond lengths are 2.09 Å. Both Li–O bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiN2O2 tetrahedra and corners with four SCNO2 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N3- is bonded in a trigonal planar geometry to one Li1+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiN2O2 tetrahedra, and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiN2O2 tetrahedra, and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.