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DOE OSTI2020

Materials Data on TaOs3 by Materials Project

TaOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta5+ is bonded to twelve Os+1.67- atoms to form TaOs12 cuboctahedra that share corners with six equivalent TaOs12 cuboctahedra, corners with twelve OsTa4Os8 cuboctahedra, edges with eighteen OsTa4Os8 cuboctahedra, faces with eight equivalent TaOs12 cuboctahedra, and faces with twelve OsTa4Os8 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.81 Å) Ta–Os bond lengths. There are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.75–2.82 Å. In the second Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra. Both Os–Os bond lengths are 2.75 Å. In the third Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaOs2 by Materials Project

LaOs2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of La–Os bond distances ranging from 3.15–3.30 Å. There are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent La3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra. All Os–Os bond lengths are 2.81 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent La3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.63–2.75 Å. In the third Os+1.50- site, Os+1.50- is bonded to six equivalent La3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsOs2O9 by Materials Project

CsOs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.67 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (1.74 Å) and one longer (2.29 Å) Os–O bond lengths. In the second Os site, Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.74–2.20 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs and two Os atoms. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one Os atom.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Data for Multisite Field Evaluation of Oil Accumulation and Agronomic Performance in Grain and Sweet Sorghums Engineered for Lipid Hyperaccumulation

Oil sorghum (OS) has been developed by engineering grain (TX430) and sweet (Ramada) genetic backgrounds to accumulate triacylglycerols (TAG) in vegetative tissues as an energy-dense feedstock for sustainable aviation fuel (SAF) and other biofuels. This study evaluated two TX430 OS lines (TxHO-2, TxHO-3) and two Ramada OS lines (RmHO-1, RmHO-2) alongside wild-type (WT) lines in NE and IL over 2 years (2023–2024) to quantify genotype × environment effects on agronomic performance and TAG accumulation. Across four environments, TX430 OS lines showed average TAG concentrations of 15.0 g kg−1 in leaves and 12.8 g kg−1 in stems, approximately 19-fold higher than WT. Ramada OS lines accumulated 26.1 g kg−1 in leaves and 12.3 g kg−1 in stems, approximately 25-fold and 13-fold increases over WT, respectively. OS lines in TX430 exhibited an 18% reduction in biomass (8.4 vs. 9.9 Mg ha−1 for WT), while Ramada OS lines had similar WT biomass (18.3 vs. 19.9 Mg ha−1 for WT). Among TX430 OS lines, TxHO-2 achieved the highest TAG yield (190 kg ha−1), while RmHO-1 led the Ramada lines (335 kg ha−1) due to higher biomass and similar TAG concentration. Enhanced TAG accumulation increased N, P, and K removal in TX430 lines but not in Ramada lines. Structural carbohydrate and ash concentration were unaffected. Overall, results confirm vegetative lipid accumulation as a viable strategy for high-biomass sorghum, supporting its potential as a dual-purpose feedstock for SAF. Future work should focus on minimizing biomass yield penalties and improving nutrient use efficiency in oil sorghum systems.

Agronomy↗

DOE OSTI2020

Materials Data on SiSbOs2 by Materials Project

Os2SiSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Os+0.50- sites. In the first Os+0.50- site, Os+0.50- is bonded in a 4-coordinate geometry to four equivalent Os+0.50-, four equivalent Si4+, and six equivalent Sb3- atoms. All Os–Os bond lengths are 2.77 Å. All Os–Si bond lengths are 2.77 Å. All Os–Sb bond lengths are 3.20 Å. In the second Os+0.50- site, Os+0.50- is bonded in a 8-coordinate geometry to four equivalent Os+0.50-, six equivalent Si4+, and four equivalent Sb3- atoms. All Os–Si bond lengths are 3.20 Å. All Os–Sb bond lengths are 2.77 Å. Si4+ is bonded in a body-centered cubic geometry to ten Os+0.50- and four equivalent Sb3- atoms. All Si–Sb bond lengths are 2.77 Å. Sb3- is bonded in a distorted body-centered cubic geometry to ten Os+0.50- and four equivalent Si4+ atoms.

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DOE OSTI2020

Materials Data on CeGa4Os by Materials Project

CeOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.51 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Ce–Os bond lengths are 3.48 Å. There are a spread of Ce–Ga bond distances ranging from 2.99–3.45 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.58–2.70 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce and six Ga atoms to form face-sharing GaCe6Ga6 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Os, and six Ga atoms. There are four shorter (2.70 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.81 Å. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to four Ce, two equivalent Os, and one Ga atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to three Ce, two Os, and four Ga atoms. The Ga–Ga bond length is 2.77 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to two Ce, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al13Os4 by Materials Project

Al13Os4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.72 Å. In the second Os site, Os is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Os–Al bond distances ranging from 2.48–2.87 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Os and one Al atom. The Al–Al bond length is 2.63 Å. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three Os and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Os and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to three equivalent Os and one Al atom. The Al–Al bond length is 2.94 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to four Os and seven Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four equivalent Os atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Os5(CO)16 by Materials Project

(Os(CO)3)4Os(CO)4 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of twelve Os(CO)3 clusters and three Os(CO)4 clusters. In each Os(CO)3 cluster, Os+1.60- is bonded in a distorted T-shaped geometry to three C+2.50+ atoms. There is one shorter (1.89 Å) and two longer (1.90 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 1.17 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 see-saw-like geometry to four C+2.50+ atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond 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 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl8Os8O27 by Materials Project

Os8Tl8O27 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Os+5.75+ sites. In the first Os+5.75+ site, Os+5.75+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with four equivalent TlO8 hexagonal bipyramids, and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Os–O bond distances ranging from 1.91–1.99 Å. In the second Os+5.75+ site, Os+5.75+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Os–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with four equivalent TlO8 hexagonal bipyramids, edges with two equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.62 Å. In the second Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.75+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrGa4Os by Materials Project

PrOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaGa4Os by Materials Project

LaOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All La–Os bond lengths are 3.54 Å. There are a spread of La–Ga bond distances ranging from 3.06–3.50 Å. In the second La site, La is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of La–Ga bond distances ranging from 3.10–3.54 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.62–2.69 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent La and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.60–2.69 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three La, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.83 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two La, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.78 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four La, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the sixth Ga site, Ga is bonded to six La and six Ga atoms to form face-sharing GaLa6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ge3Os2 by Materials Project

Os2Ge3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Os sites. In the first Os site, Os is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.46–2.63 Å. In the second Os site, Os is bonded to six Ge atoms to form distorted edge-sharing OsGe6 octahedra. There are a spread of Os–Ge bond distances ranging from 2.44–2.57 Å. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.48–2.88 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Os atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five Os atoms. In the third Ge site, Ge is bonded in a 5-coordinate geometry to five Os atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. 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 a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.93–1.99 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.89–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Os+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba11(OsO6)4 by Materials Project

Ba11Os4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with four equivalent OsO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. 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 O2- atoms. There are a spread of Os–O bond distances ranging from 1.91–1.93 Å. 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 BaO12 cuboctahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Os–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Os+6.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PrOs2 by Materials Project

PrOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Pr–Os bond distances ranging from 3.17–3.26 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Pr3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsPr6Os6 cuboctahedra. All Os–Os bond lengths are 2.79 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Pr3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsPr6Os6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.76 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuOs2 by Materials Project

LuOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.11 Å) and three longer (3.12 Å) Lu–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Lu3+ and six equivalent Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsLu6Os6 cuboctahedra. All Os–Os bond lengths are 2.70 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Lu3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsLu6Os6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.75 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ScOs2 by Materials Project

ScOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Sc–Os bond distances ranging from 3.05–3.09 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Sc3+ and six equivalent Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsSc6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Sc3+ and six Os+1.50- atoms to form a mixture of corner, edge, and face-sharing OsSc6Os6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.70 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdOs2 by Materials Project

NdOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Nd–Os bond distances ranging from 3.16–3.24 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Nd3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsNd6Os6 cuboctahedra. All Os–Os bond lengths are 2.78 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Nd3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsNd6Os6 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.75 Å) Os–Os bond lengths.

36 MATERIALS SCIENCE↗