Materials Data on Co3C9SO9 by Materials Project

Abstract

Co3C9SO9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co3C9SO9 clusters. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.78 Å) and two longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.16 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.15 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.77 Å) and two longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.15 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is two shorter (1.78 Å) and one longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.17 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.77–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom.