Materials Data on Os3C8SO8 by Materials Project

Abstract

Os3C8SO8 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Os3C8SO8 clusters. In four of the Os3C8SO8 clusters, there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.42 Å. In the second Os2- site, Os2- is bonded in a 3-coordinate geometry to two C3+ and one S2- atom. There is one shorter (1.86 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.33 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–S bond length is 2.44 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In four of the Os3C8SO8 clusters, there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. The Os–S bond length is 2.41 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. The Os–S bond length is 2.42 Å. In the third Os2- site, Os2- is bonded in a 3-coordinate geometry to two C3+ and one S2- atom. There is one shorter (1.87 Å) and one longer (1.89 Å) Os–C bond length. The Os–S bond length is 2.35 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.