Materials Data on SrC4(SO)4 by Materials Project

Abstract

SrC4(SO)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SrC4(SO)4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded to six O2- atoms to form edge-sharing SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.57 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C+3.50+ and one O2- atom. The S–O bond length is 1.89 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent S2- atoms to form corner-sharing OSr2S2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S2- atom.