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DOE OSTI2020

Materials Data on Os5(CO)16 by Materials Project

(Os(CO)3)4Os(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and two Os(CO)4 clusters. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a 1-coordinate geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- 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+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- 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+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- 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+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.87–1.91 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- 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+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os+1.60- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ 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 Sc44Os7 by Materials Project

Sc44Os7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Os atoms. The Sc–Sc bond length is 3.17 Å. There are one shorter (2.81 Å) and one longer (3.14 Å) Sc–Os bond lengths. In the second Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Os bond lengths are 2.96 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to two equivalent Sc and two Os atoms. Both Sc–Sc bond lengths are 3.13 Å. There are one shorter (2.68 Å) and one longer (3.13 Å) Sc–Os bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Os atoms. Both Sc–Os bond lengths are 2.93 Å. In the fifth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.04 Å. All Sc–Os bond lengths are 2.72 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Os atoms. There are two shorter (3.30 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.15 Å) Sc–Os bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Os atoms. There are a spread of Sc–Sc bond distances ranging from 3.28–3.71 Å. Both Sc–Os bond lengths are 3.42 Å. In the eighth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent OsSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.24 Å) and three longer (3.49 Å) Sc–Sc bond lengths. In the ninth Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.22 Å. All Sc–Os bond lengths are 2.95 Å. In the tenth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Os atom. The Sc–Sc bond length is 3.48 Å. The Sc–Os bond length is 2.77 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Os atoms. Both Sc–Os bond lengths are 3.27 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Os site, Os is bonded to twelve Sc atoms to form a mixture of face and corner-sharing OsSc12 cuboctahedra. In the third Os site, Os is bonded to twelve Sc atoms to form OsSc12 cuboctahedra that share corners with six OsSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu20Os5I24 by Materials Project

Lu20Os5I24 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Lu20Os5I24 ribbon oriented in the (1, 1, 1) direction. there are ten inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.05–3.79 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.06–3.86 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. Both Lu–Os bond lengths are 2.84 Å. There are a spread of Lu–I bond distances ranging from 3.12–3.44 Å. In the fourth Lu site, Lu is bonded to two Os and three I atoms to form distorted corner-sharing LuOs2I3 trigonal bipyramids. There are one shorter (2.84 Å) and one longer (2.93 Å) Lu–Os bond lengths. There are one shorter (3.05 Å) and two longer (3.14 Å) Lu–I bond lengths. In the fifth Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.90 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.06–3.83 Å. In the sixth Lu site, Lu is bonded in a 5-coordinate geometry to two Os and four I atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.11–3.70 Å. In the seventh Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. Both Lu–Os bond lengths are 2.81 Å. There are a spread of Lu–I bond distances ranging from 3.11–3.56 Å. In the eighth Lu site, Lu is bonded in a 6-coordinate geometry to two Os and four I atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.10–3.64 Å. In the ninth Lu site, Lu is bonded in a 6-coordinate geometry to two equivalent Os and four I atoms. Both Lu–Os bond lengths are 2.80 Å. There are a spread of Lu–I bond distances ranging from 3.10–3.41 Å. In the tenth Lu site, Lu is bonded in a 6-coordinate geometry to two equivalent Os and four I atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Lu–Os bond lengths. There are a spread of Lu–I bond distances ranging from 3.11–3.33 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Lu atoms. In the second Os site, Os is bonded in a 8-coordinate geometry to eight Lu atoms. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Lu atoms. There are twelve inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Lu atoms. In the second I site, I is bonded in a 2-coordinate geometry to two Lu atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Lu atoms. In the seventh I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the eighth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the ninth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the tenth I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the eleventh I site, I is bonded in a 4-coordinate geometry to four Lu atoms. In the twelfth I site, I is bonded in a 4-coordinate geometry to three Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(OsO6)4 by Materials Project

Sr11(OsO6)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.75 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with four OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.18 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. There are four inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.91 Å) and four longer (1.92 Å) Os–O bond length. In the second Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent SrO12 cuboctahedra. There are a spread of Os–O bond distances ranging from 1.91–2.00 Å. In the third Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.91 Å) and four longer (1.92 Å) Os–O bond length. In the fourth Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent SrO12 cuboctahedra. There are a spread of Os–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Os+6.50+ atom to form distorted corner-sharing OSr3Os tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one Os+6.50+ atom to form distorted corner-sharing OSr3Os tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Os+6.50+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Os+6.50+ 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 BOs3(CO)10 by Materials Project

Os3B(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3B(CO)10 clusters. there are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.19 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. In the second Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.20 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. In the third Os+1.67- site, Os+1.67- is bonded in a distorted rectangular see-saw-like geometry to one B3+ and three C+2.20+ atoms. The Os–B bond length is 2.18 Å. There is two shorter (1.88 Å) and one longer (1.94 Å) Os–C bond length. B3+ is bonded in a distorted rectangular see-saw-like geometry to three Os+1.67- and one C+2.20+ atom. The B–C bond length is 1.46 Å. There are ten inequivalent C+2.20+ sites. In the first C+2.20+ site, C+2.20+ is bonded in a distorted single-bond geometry to one B3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.20+ site, C+2.20+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.20+ site, C+2.20+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGe2Os by Materials Project

ScOsGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Os and eight Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.08–3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.71–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Os and seven Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.14–3.27 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–2.98 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Sc, one Os, and six Ge atoms. The Os–Os bond length is 2.86 Å. There are a spread of Os–Ge bond distances ranging from 2.45–2.72 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four Sc, two equivalent Os, and six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.54–2.63 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Os atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Si7Os2)2 by Materials Project

Y5(Os2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.17 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. In the second Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.18 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.98–3.16 Å. In the third Y3+ site, Y3+ is bonded in a 4-coordinate geometry to six Os+1.75- and twelve Si+0.57- atoms. There are a spread of Y–Os bond distances ranging from 3.13–3.21 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. There are two inequivalent Os+1.75- sites. In the first Os+1.75- site, Os+1.75- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.33–2.59 Å. In the second Os+1.75- site, Os+1.75- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.44 Å. There are seven inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.69 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to six Y3+, one Os+1.75-, and two Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to six Y3+ and two Si+0.57- atoms. The Si–Si bond length is 2.41 Å. In the fourth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fifth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Si–Si bond lengths. In the sixth Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. The Si–Si bond length is 2.68 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to two equivalent Y3+, three equivalent Os+1.75-, and four Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiOs by Materials Project

HfOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.85–2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.95 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to four Os and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Os bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.73 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.88–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Hf, one Os, and four Si atoms. The Os–Os bond length is 2.87 Å. There are a spread of Os–Si bond distances ranging from 2.47–2.55 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to six Hf, two equivalent Os, and four Si atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Os–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Os atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2O3F7 by Materials Project

Os2O3F7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Os2O3F7 clusters. there are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Os–F bond distances ranging from 1.87–1.99 Å. In the second Os+6.50+ site, Os+6.50+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.89–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os+6.50+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Os+6.50+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Os+6.50+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn17Os4 by Materials Project

Os4Sn17 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Os–Sn bond distances ranging from 2.77–3.07 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Os–Sn bond distances ranging from 2.71–2.90 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the eighth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the tenth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the eleventh Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Platinum-group elements (PGE) and Rhenium in Marine Sediments across the Cretaceous-Tertiary Boundary: Constraints on Re-PGE Transport in the Marine Environment

The nature of Re-platinum-group element (PGE; Pt, Pd, Ir, Os, Ru) transport in the marine environment was investigated by means of marine sediments at and across the Cretaceous-Tertiary boundary (KTB) at two hemipelagic sites in Europe and two pelagic sites in the North and South Pacific. A traverse across the KTB in the South Pacific pelagic clay core found elevated levels of Re, Pt, Ir, Os, and Ru, each of which is approximately symmetrically distributed over a distance of approx. 1.8 m across the KTB. The Re-PGE abundance patterns are fractionated from chondritic relative abundances: Ru, Pt, Pd, and Re contents are slightly subchondritic relative to Ir, and Os is depleted by approx. 95% relative to chondritic Ir proportions. A similar depletion in Os (approx. 90%) was found in a sample of the pelagic KTB in the North Pacific, but it is enriched in Ru, Pt, Pd, and Re relative to Ir. The two hemipelagic KTB clays have near-chondritic abundance patterns. The approx. 1.8-m-wide Re-PGE peak in the pelagic South Pacific section cannot be reconciled with the fallout of a single impactor, indicating that postdepositional redistribution has occurred. The elemental profiles appear to fit diffusion profiles, although bioturbation could have also played a role. If diffusion had occurred over approx. 65 Ma, the effective diffusivities are approx. 10(exp -13)sq cm/s, much smaller than that of soluble cations in pore waters (approx. 10(exp -5) sq cm/s). The coupling of Re and the PGEs during redistribution indicates that postdepositional processes did not significantly fractionate their relative abundances. If redistribution was caused by diffusion, then the effective diffusivities are the same. Fractionation of Os from Ir during the KTB interval must therefore have occurred during aqueous transport in the marine environment. Distinctly subchondritic Os/Ir ratios throughout the Cenozoic in the South Pacific core further suggest that fractionation of Os from Ir in the marine environment is a general process throughout geologic time because most of the inputs of Os and Ir into the ocean have OsAr ratios greater than or = 1. Mass balance calculations show that Os and Re burial fluxes in pelagic sediments account for only a small fraction of the riverine Os (less than 10%) and Re (less than 0.1%) inputs into the oceans. In contrast, burial of Ir in pelagic sediments is similar to the riverine Ir input, indicating that pelagic sediments are a much larger repository for Ir than for Os and Re. If all of the missing Os and Re is assumed to reside in anoxic sediments in oceanic margins, the calculated burial fluxes in anoxic sediments are similar to observed burial fluxes. However, putting all of the missing Os and Re into estuarine sediments would require high concentrations to balance the riverine input and would also fail to explain the depletion of Os at pelagic KTB sites, where at most approx. 25% of the K-T impactor's Os could have passed through estuaries. If Os is preferentially sequestered in anoxic marine environments, it follows that the OsAr ratio of pelagic sediments should be sensitive to changes in the rates of anoxic sediment deposition. There is thus a clear fractionation of Os and Re from Ir in precipitation out of sea water in pelagic sections. Accordingly, it is inferred here that Re and Os are removed from sea water in anoxic marine depositional regimes.

Lee, Cin-Ty Aeolus↗
DOE OSTI2020

Materials Data on Pu5Os3 by Materials Project

Pu5Os3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to four Os atoms to form distorted edge-sharing PuOs4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pu–Os bond lengths. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Os atoms. There are a spread of Pu–Os bond distances ranging from 2.94–3.19 Å. In the third Pu site, Pu is bonded in a 6-coordinate geometry to six Os atoms. There are a spread of Pu–Os bond distances ranging from 2.93–3.19 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 10-coordinate geometry to eight Pu and two equivalent Os atoms. Both Os–Os bond lengths are 2.77 Å. In the second Os site, Os is bonded in a 10-coordinate geometry to ten Pu atoms. In the third Os site, Os is bonded in a 10-coordinate geometry to ten Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdOs2 by Materials Project

GdOs2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Gd–Os bond distances ranging from 3.13–3.19 Å. There are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Gd3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsGd6Os6 cuboctahedra. There are four shorter (2.73 Å) and two longer (2.74 Å) Os–Os bond lengths. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Gd3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsGd6Os6 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.59–2.76 Å. In the third Os+1.50- site, Os+1.50- is bonded to six equivalent Gd3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsGd6Os6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(B3Os4)2 by Materials Project

Y3Os8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Os+1.88- atoms to form YOs12 cuboctahedra that share edges with six equivalent YOs12 cuboctahedra and faces with six equivalent BOs6 pentagonal pyramids. There are four shorter (3.10 Å) and eight longer (3.19 Å) Y–Os bond lengths. In the second Y3+ site, Y3+ is bonded in a 10-coordinate geometry to ten Os+1.88- atoms. There are a spread of Y–Os bond distances ranging from 3.03–3.28 Å. There are three inequivalent Os+1.88- sites. In the first Os+1.88- site, Os+1.88- is bonded in a 4-coordinate geometry to four Y3+ and four B1+ atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Os–B bond lengths. In the second Os+1.88- site, Os+1.88- is bonded in a distorted square co-planar geometry to four Y3+ and four B1+ atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Os–B bond lengths. In the third Os+1.88- site, Os+1.88- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent B1+ atoms. All Os–B bond lengths are 2.14 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a distorted pentagonal planar geometry to five Os+1.88- atoms. In the second B1+ site, B1+ is bonded to six Os+1.88- atoms to form distorted BOs6 pentagonal pyramids that share edges with three equivalent BOs6 pentagonal pyramids and faces with three equivalent YOs12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2C6SeO6 by Materials Project

Os2C6SeO6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os2C6SeO6 clusters. there are eight inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. In the second Os1- site, Os1- is bonded in a 4-coordinate geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the third Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fourth Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.88 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fifth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.63 Å) Os–Se bond lengths. In the sixth Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.59 Å) and one longer (2.61 Å) Os–Se bond lengths. In the seventh Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Os–C bond length. The Os–Se bond length is 2.54 Å. In the eighth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. There are twenty-four 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 distorted 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 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 distorted 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 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 distorted 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 distorted 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. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-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 twenty-second 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 twenty-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 twenty-fourth 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 1.17 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os1- and one O2- atom. The Se–O bond length is 3.45 Å. 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+ and one Se2- 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. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ 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+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbOs2O9 by Materials Project

RbOs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to fourteen O atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.58 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.21 Å. In the second Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.26 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and two Os atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one Os atom.

36 MATERIALS SCIENCE↗