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DOE OSTI2020

Materials Data on Hf6Al16Os7 by Materials Project

Hf6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Hf–Os bond lengths are 3.13 Å. There are four shorter (2.89 Å) and four longer (3.00 Å) Hf–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing OsHf4Al8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.71 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Hf and four Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Ge5Os2)2 by Materials Project

Tm5(Os2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to four equivalent Os and twelve Ge atoms. All Tm–Os bond lengths are 3.26 Å. There are eight shorter (2.94 Å) and four longer (3.37 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to four equivalent Os and eight Ge atoms to form distorted face-sharing TmGe8Os4 cuboctahedra. All Tm–Os bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.87–3.12 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Os and ten Ge atoms. All Tm–Os bond lengths are 3.27 Å. There are a spread of Tm–Ge bond distances ranging from 3.27–3.41 Å. Os is bonded in a 10-coordinate geometry to five Tm and five Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.45–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tm, two equivalent Os, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga16Os7 by Materials Project

Zr6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Os and eight Ga atoms. All Zr–Os bond lengths are 3.14 Å. There are four shorter (2.84 Å) and four longer (2.93 Å) Zr–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing OsZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.71 Å) Os–Ga bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Os–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Zr and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Ge5Os2)2 by Materials Project

Ho5(Os2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Os and twelve Ge atoms. All Ho–Os bond lengths are 3.27 Å. There are eight shorter (2.98 Å) and four longer (3.38 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to four equivalent Os and eight Ge atoms to form distorted face-sharing HoGe8Os4 cuboctahedra. All Ho–Os bond lengths are 3.12 Å. There are a spread of Ho–Ge bond distances ranging from 2.88–3.11 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Os and ten Ge atoms. All Ho–Os bond lengths are 3.30 Å. There are a spread of Ho–Ge bond distances ranging from 3.29–3.39 Å. Os is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.44–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Ho, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Os, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Al16Os7 by Materials Project

Sc6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Sc–Os bond lengths are 3.14 Å. There are four shorter (2.92 Å) and four longer (2.96 Å) Sc–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing OsSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(OsO3)2 by Materials Project

Ag(OsO3)2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Os–O bond distances ranging from 1.87–1.96 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Os–O bond distances ranging from 1.89–1.97 Å. Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.50+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Os+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Os+5.50+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Os+5.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ga16Os7 by Materials Project

Sc6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Os and eight Ga atoms. All Sc–Os bond lengths are 3.14 Å. There are four shorter (2.87 Å) and four longer (2.94 Å) Sc–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted face and corner-sharing OsSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Os–Ga bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Os–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Al16Os7 by Materials Project

Ti6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Ti–Os bond lengths are 3.07 Å. There are four shorter (2.79 Å) and four longer (2.85 Å) Ti–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Ti and eight Al atoms to form a mixture of distorted corner and face-sharing OsTi4Al8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.67 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Os atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Ti and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb12(OsC3)5 by Materials Project

Tb12Os5C15 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+1.87- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4OsC octahedra, corners with three equivalent TbC5 square pyramids, a cornercorner with one CTb4C trigonal bipyramid, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.40–2.56 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Tb–C bond distances ranging from 2.57–2.87 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.51 Å) and two longer (2.56 Å) Tb–C bond lengths. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to five Tb3+ and one Os+1.60- atom to form CTb5Os octahedra that share corners with seven CTb5Os octahedra, corners with two equivalent CTb4C trigonal bipyramids, edges with seven CTb5Os octahedra, and edges with two equivalent CTb4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–73°. In the second C+1.87- site, C+1.87- is bonded to four Tb3+, one Os+1.60-, and one C+1.87- atom to form distorted CTb4OsC octahedra that share corners with six CTb5Os octahedra, corners with two equivalent TbC5 square pyramids, corners with four equivalent CTb4C trigonal bipyramids, edges with six CTb5Os octahedra, and an edgeedge with one CTb4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–73°. The C–C bond length is 1.34 Å. In the third C+1.87- site, C+1.87- is bonded to four Tb3+ and one C+1.87- atom to form distorted CTb4C trigonal bipyramids that share corners with eight CTb5Os octahedra, corners with two equivalent TbC5 square pyramids, corners with two equivalent CTb4C trigonal bipyramids, and edges with six CTb5Os octahedra. The corner-sharing octahedra tilt angles range from 8–88°. In the fourth C+1.87- site, C+1.87- is bonded to four Tb3+ and two equivalent Os+1.60- atoms to form CTb4Os2 octahedra that share corners with four equivalent CTb4Os2 octahedra, edges with six CTb5Os octahedra, and an edgeedge with one CTb4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C17O16 by Materials Project

Os5C17O16 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os5C17O16 clusters. In two of the Os5C17O16 clusters, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to five C+2.47+ atoms to form corner-sharing OsC5 trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.93–2.26 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. In the third Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There is three shorter (1.92 Å) and one longer (2.01 Å) Os–C bond length. In the fourth Os2- site, Os2- is bonded to four C+2.47+ atoms to form distorted corner-sharing OsC4 trigonal pyramids. There are a spread of Os–C bond distances ranging from 1.91–2.02 Å. In the fifth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. There are seventeen inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the thirteenth C+2.47+ site, C+2.47+ 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 fourteenth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.47+ site, C+2.47+ is bonded in a trigonal bipyramidal geometry to five Os2- atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In two of the Os5C17O16 clusters, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. In the second Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.00 Å. In the third Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.12 Å. In the fourth Os2- site, Os2- is bonded in a trigonal bipyramidal geometry to five C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.93–2.26 Å. In the fifth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.01 Å. There are seventeen inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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+2.47+ site, C+2.47+ 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 ninth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the tenth C+2.47+ site, C+2.47+ 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 eleventh C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the thirteenth C+2.47+ site, C+2.47+ is bonded in a trigonal bipyramidal geometry to five Os2- atoms. In the fourteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fifteenth C+2.47+ site, C+2.47+ 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 sixteenth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3Os4C12ClO12 by Materials Project

Os4C12H3O12Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12Cl clusters. there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square pyramidal geometry to three C+2.50+, one H1+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–H bond length is 1.78 Å. The Os–Cl bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Os–C bond length. There is one shorter (1.83 Å) and one longer (1.85 Å) Os–H bond length. In the third Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–H bond length is 1.79 Å. The Os–Cl bond length is 2.50 Å. In the fourth Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.82 Å) and one longer (1.87 Å) Os–H bond length. There are twelve inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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 eleventh C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ 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. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. Cl1- is bonded in an L-shaped geometry to two Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2B3Os by Materials Project

Cr2OsB3 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of Cr–B bond distances ranging from 2.18–2.30 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of Cr–B bond distances ranging from 2.17–2.30 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to six Os2- and seven B1- atoms. There are a spread of Cr–Os bond distances ranging from 2.69–2.77 Å. There are a spread of Cr–B bond distances ranging from 2.23–2.36 Å. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to two equivalent Os2- and seven B1- atoms. Both Cr–Os bond lengths are 2.76 Å. There are a spread of Cr–B bond distances ranging from 2.13–2.40 Å. In the fifth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to two equivalent Os2- and seven B1- atoms. Both Cr–Os bond lengths are 2.74 Å. There are a spread of Cr–B bond distances ranging from 2.12–2.41 Å. In the sixth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to four equivalent Os2- and seven B1- atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Cr–Os bond lengths. There are a spread of Cr–B bond distances ranging from 2.20–2.31 Å. In the seventh Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to four equivalent Os2- and seven B1- atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Cr–Os bond lengths. There are a spread of Cr–B bond distances ranging from 2.20–2.30 Å. In the eighth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to six Os2- and seven B1- atoms. There are a spread of Cr–Os bond distances ranging from 2.69–2.76 Å. There are a spread of Cr–B bond distances ranging from 2.21–2.39 Å. There are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 7-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.22–2.35 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.31 Å. In the third Os2- site, Os2- is bonded in a 5-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.23–2.35 Å. In the fourth Os2- site, Os2- is bonded in a 5-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.32 Å. There are twelve inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to four Cr+2.50+, three Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.77 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.76 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Cr+2.50+, three Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.77 Å. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to six Cr+2.50+, one Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.78 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Cr+2.50+, one Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.78 Å. In the seventh B1- site, B1- is bonded in a 9-coordinate geometry to three Cr+2.50+, four Os2-, and two equivalent B1- atoms. In the eighth B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the ninth B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the tenth B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the eleventh B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the twelfth B1- site, B1- is bonded in a 9-coordinate geometry to three Cr+2.50+, four Os2-, and two equivalent B1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Ge6Os7 by Materials Project

Lu4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Os and six equivalent Ge atoms to form LuGe6Os6 cuboctahedra that share corners with twelve equivalent LuGe6Os6 cuboctahedra, faces with six equivalent LuGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Lu–Os bond lengths are 2.94 Å. All Lu–Ge bond lengths are 2.98 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent LuGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.58 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Os–Ge bond lengths are 2.61 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Lu and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Os by Materials Project

OsGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a distorted body-centered cubic geometry to fourteen Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.77–3.21 Å. In the second Os site, Os is bonded in a distorted body-centered cubic geometry to fourteen Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.77–3.21 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Os and four Ge atoms. All Ge–Ge bond lengths are 2.77 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Os and eight equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Os and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Ge6Os7 by Materials Project

Tm4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Os and six equivalent Ge atoms to form TmGe6Os6 cuboctahedra that share corners with twelve equivalent TmGe6Os6 cuboctahedra, faces with six equivalent TmGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Tm–Os bond lengths are 2.94 Å. All Tm–Ge bond lengths are 2.99 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent TmGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.58 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Os–Ge bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12(OsC3)5 by Materials Project

Nd12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.61 Å) and two longer (2.67 Å) Nd–C bond lengths. In the second Nd3+ site, Nd3+ is bonded to five C+1.87- atoms to form distorted NdC5 square pyramids that share a cornercorner with one CNd4OsC octahedra, corners with three equivalent NdC5 square pyramids, and an edgeedge with one NdC5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nd–C bond distances ranging from 2.52–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Nd–C bond distances ranging from 2.69–2.94 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a distorted trigonal planar geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.02 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to four Nd3+, one Os+1.60-, and one C+1.87- atom to form distorted CNd4OsC octahedra that share corners with six CNd4OsC octahedra, corners with two equivalent NdC5 square pyramids, and edges with six CNd5Os octahedra. The corner-sharing octahedra tilt angles range from 43–74°. The C–C bond length is 1.33 Å. In the second C+1.87- site, C+1.87- is bonded to four Nd3+ and two equivalent Os+1.60- atoms to form CNd4Os2 octahedra that share corners with four equivalent CNd4Os2 octahedra and edges with six CNd4OsC octahedra. The corner-sharing octahedra tilt angles range from 3–38°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Nd3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Nd3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CNd5Os octahedra. The corner-sharing octahedra tilt angles range from 7–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ge6Os7 by Materials Project

Er4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Os and six equivalent Ge atoms to form ErGe6Os6 cuboctahedra that share corners with twelve equivalent ErGe6Os6 cuboctahedra, faces with six equivalent ErGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Er–Os bond lengths are 2.95 Å. All Er–Ge bond lengths are 2.99 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent ErGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.58 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Os–Ge bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Ge6Os7 by Materials Project

Sc4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Os and six equivalent Ge atoms to form ScGe6Os6 cuboctahedra that share corners with twelve equivalent ScGe6Os6 cuboctahedra, faces with six equivalent ScGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Sc–Os bond lengths are 2.89 Å. All Sc–Ge bond lengths are 2.93 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent ScGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.50 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Os–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Os atoms.

36 MATERIALS SCIENCE↗