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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Os3C9S2O9 by Materials Project

Os3C9S2O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3C9S2O9 clusters. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Os–S bond lengths. In the second Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. There are one shorter (2.41 Å) and one longer (2.43 Å) Os–S bond lengths. In the third Os2- site, Os2- is bonded to three C+3.11+ and two S2- atoms to form distorted edge-sharing OsC3S2 trigonal bipyramids. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.44 Å) and one longer (2.47 Å) Os–S bond lengths. There are nine inequivalent C+3.11+ sites. In the first C+3.11+ site, C+3.11+ 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 C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+3.11+ site, C+3.11+ 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 C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+3.11+ site, C+3.11+ 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 C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+3.11+ site, C+3.11+ 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 C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+3.11+ site, C+3.11+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os3C10SO10 by Materials Project

Os3C10SO10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Os3C10SO10 cluster. there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+2.40+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are three shorter (1.92 Å) and one longer (2.21 Å) Os–C bond lengths. The Os–S bond length is 2.41 Å. In the second Os+0.67- site, Os+0.67- is bonded to four C+2.40+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.22 Å. The Os–S bond length is 2.42 Å. In the third Os+0.67- site, Os+0.67- is bonded to four C+2.40+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.21 Å. The Os–S bond length is 2.42 Å. There are ten inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to three Os+0.67- and one O2- atom. The C–O bond length is 1.21 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 5-coordinate geometry to three Os+0.67- and one O2- atom. The S–O bond length is 3.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C13S2O13 by Materials Project

Os4C13S2O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os4C13S2O13 clusters. there are four inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a rectangular see-saw-like geometry to four C+2.77+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.95 Å. In the second Os+1.50- site, Os+1.50- is bonded in a 5-coordinate geometry to three C+2.77+ and two S2- atoms. All Os–C bond lengths are 1.92 Å. There are one shorter (2.47 Å) and one longer (2.48 Å) Os–S bond lengths. In the third Os+1.50- site, Os+1.50- is bonded in a distorted square pyramidal geometry to three C+2.77+ and two S2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.49 Å) and one longer (2.50 Å) Os–S bond lengths. In the fourth Os+1.50- site, Os+1.50- is bonded in a 6-coordinate geometry to four C+2.77+ and two S2- atoms. There are a spread of Os–C bond distances ranging from 1.89–2.64 Å. There are one shorter (2.43 Å) and one longer (2.45 Å) Os–S bond lengths. There are thirteen inequivalent C+2.77+ sites. In the first C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.77+ site, C+2.77+ is bonded in a distorted single-bond geometry to two Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.77+ site, C+2.77+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Os+1.50- atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Os+1.50- and one O2- atom. The S–O bond length is 3.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os7C19SO19 by Materials Project

(Os(CO)3)3Os4C10SO10 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six Os(CO)3 clusters and two Os4C10SO10 clusters. In each Os(CO)3 cluster, Os+1.71- is bonded in a 3-coordinate geometry to three C+2.74+ atoms. All Os–C bond lengths are 1.92 Å. There are three inequivalent C+2.74+ sites. In the first C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In each Os4C10SO10 cluster, there are four inequivalent Os+1.71- sites. In the first Os+1.71- site, Os+1.71- is bonded in a distorted rectangular see-saw-like geometry to three C+2.74+ and one S2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.48 Å. In the second Os+1.71- site, Os+1.71- is bonded in a 3-coordinate geometry to two C+2.74+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.47 Å. In the third Os+1.71- site, Os+1.71- is bonded in a 3-coordinate geometry to two C+2.74+ and one S2- atom. There is one shorter (1.88 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.42 Å. In the fourth Os+1.71- site, Os+1.71- is bonded in a 4-coordinate geometry to three C+2.74+ and one S2- atom. All Os–C bond lengths are 1.90 Å. The Os–S bond length is 2.50 Å. There are ten inequivalent C+2.74+ sites. In the first C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.74+ site, C+2.74+ is bonded in a linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.74+ site, C+2.74+ is bonded in a distorted linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.17 Å. In the tenth C+2.74+ site, C+2.74+ is bonded in a linear geometry to one Os+1.71- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os+1.71- atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.74+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C15SO15 by Materials Project

Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster, there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 4-coordinate geometry to three C+2.80+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.51 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. There are twelve inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ 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 C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.80+ site, C+2.80+ 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 C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.80+ site, C+2.80+ 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 C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.80+ site, C+2.80+ 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 twelfth C+2.80+ site, C+2.80+ 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 4-coordinate geometry to four Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os10C23S2O23 by Materials Project

Os(CO)2(OsC3O2)2(Os(CO)3)2Os5C9S2O11 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os(CO)2 clusters, four Os(CO)3 clusters, two Os5C9S2O11 clusters, and four OsC3O2 clusters. In each Os(CO)2 cluster, Os+1.80- is bonded in an L-shaped geometry to two C+2.96+ atoms. Both Os–C bond lengths are 1.92 Å. There are two inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os(CO)3 cluster, Os+1.80- is bonded in a 3-coordinate geometry to three C+2.96+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os5C9S2O11 cluster, there are five inequivalent Os+1.80- sites. In the first Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. In the second Os+1.80- site, Os+1.80- is bonded in a distorted T-shaped geometry to one C+2.96+ and two S2- atoms. The Os–C bond length is 1.91 Å. Both Os–S bond lengths are 2.30 Å. In the third Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fourth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fifth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. There are nine inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. The O–C bond length is 1.16 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each OsC3O2 cluster, Os+1.80- is bonded in a 4-coordinate geometry to three C+2.96+ atoms. There is one shorter (1.76 Å) and two longer (1.93 Å) Os–C bond length. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a single-bond geometry to one Os+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2C6SO6 by Materials Project

Os2C6SO6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os2C6SO6 clusters. there are four inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.91 Å. The Os–S bond length is 2.40 Å. In the second Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the third Os1- site, Os1- is bonded to three C+2.67+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There are one shorter (2.45 Å) and one longer (2.47 Å) Os–S bond lengths. In the fourth Os1- site, Os1- is bonded to three C+2.67+ and two S2- atoms to form distorted edge-sharing OsC3S2 square pyramids. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Os–S bond lengths. There are twelve inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os1- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C13(SO6)2 by Materials Project

Os4C13(SO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os4C13(SO6)2 clusters. there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to four C+2.77+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.90–2.16 Å. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded to four C+2.77+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.19 Å. The Os–S bond length is 2.44 Å. In the third Os2- site, Os2- is bonded to four C+2.77+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.23 Å. The Os–S bond length is 2.47 Å. In the fourth Os2- site, Os2- is bonded to four C+2.77+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.23 Å. The Os–S bond length is 2.47 Å. There are thirteen inequivalent C+2.77+ sites. In the first C+2.77+ site, C+2.77+ 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 second C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.77+ site, C+2.77+ 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 C+2.77+ site, C+2.77+ 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 C+2.77+ site, C+2.77+ 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 C+2.77+ site, C+2.77+ 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 C+2.77+ site, C+2.77+ is bonded in a distorted trigonal bipyramidal geometry to four Os2- and one S2- atom. The C–S bond length is 1.75 Å. In the ninth C+2.77+ site, C+2.77+ 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 tenth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Os2- and one C+2.77+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os6C19SO19 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C12SO12 by Materials Project

Os4C12SO12 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os4C12SO12 clusters. there are eight inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fourth Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fifth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ 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 2.40 Å. In the sixth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.40 Å. In the seventh Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the eighth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.18 Å) and one longer (3.45 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.19 Å) and one longer (3.49 Å) S–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. The O–C bond length is 1.16 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom.

36 MATERIALS SCIENCE↗