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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↗
DOE OSTI2020

Materials Data on U4Ge6Os7 by Materials Project

U4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Os and six equivalent Ge atoms to form UGe6Os6 cuboctahedra that share corners with twelve equivalent UGe6Os6 cuboctahedra, faces with six equivalent UGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All U–Os bond lengths are 2.95 Å. All U–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 UGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.57 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Os–Ge bond lengths are 2.63 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12(OsC3)5 by Materials Project

Pr12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded to five C+1.87- atoms to form a mixture of distorted edge and corner-sharing PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.55–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Pr–C bond distances ranging from 2.71–2.95 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 1.91 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Pr3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.33 Å. In the second C+1.87- site, C+1.87- is bonded to four Pr3+ and two equivalent Os+1.60- atoms to form CPr4Os2 octahedra that share corners with four equivalent CPr4Os2 octahedra and edges with four equivalent CPr5Os octahedra. The corner-sharing octahedra tilt angles range from 4–39°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Pr3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Pr3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CPr5Os octahedra. The corner-sharing octahedra tilt angles range from 8–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Recovery of Medical Isotope 188 W from Irradiated W Metal Target - A New Approach

Tungsten-188 is in widespread use in 188 W(t 1/2 = 69 d )/ 188 Re(t 1/2 = 16.9 h ) biomedical generators. Oak Ridge National Laboratory has been providing this product to the world since 1999. At ORNL, 188 W is produced via irradiation in ORNL’s High Flux Isotope Reactor (HFIR). Enriched 186 W targets in the form of sintered metallic pellets or rings achieve a compact loading in the irradiation vessel, providing a high yield per unit target. The enrichment of the target is >90% 186 W, and this isotope undergoes double neutron capture to produce the desired 188 W product. While 188 W is produced by neutron bombardment, 191 Os(t 1/2 = 15.4 d ) is simultaneously produced as a by-product and expected to be separated from 188 W by postirradiation treatment.In the current processing pathway, the irradiated W metal rings are first converted into an oxide form of WO 3 by heating the irradiated W metal target at 750°C in a quartz reaction vessel inside a vertical furnace under a constant flow of air. During heating, W metal reacts with oxygen in the air to produce WO 3 , which is soluble in 6 M NaOH for preparation of 188 W product. This oxidation process also converts 188 Os (the decay daughter of 188 W) and 191 Os (15.4 d , the irradiation produced byproduct) into OsO 4 , a highly volatile and toxic gas. The gaseous effluents driven from the quartz reaction vessel are passed through a scrubbing array to remove OsO 4 before the air is discharged from the process. This heterogeneous oxidation method simultaneously achieves goals of (1) converting metal target to a soluble oxide form and (2) removing volatile OsO 4 away from the solid WO 3 product by air flow and absorbing the harmful Os species by the scrubbing array. But this method has two potential problems as well: (1) O 2 reacts with only W metal at high temperatures, not with W alloyed with other elements. The O 2 –W reaction will be retarded when formation of WRe or WC occurs, or even when a layer of non-W materials on the surface of the irradiated W rings.; (2) 100% absorption of OsO 4 of high yield (>90%) from the reaction of Os + O 2 is a strict requirement to the OsO 4 scrubbing system--so NaOH scrubbers of a redundant size (2x 1.5 L) are in use for safety reasons.To resolve above two potential problems, direct dissolution of the irradiated W metal target by a selected reagent is a preferred pathway to avoid heating step with generation of tremendous amount of volatile OsO 4 . Hydrogen peroxide (H 2 O 2 ) is such a candidate to dissolve W in forms of either metal or alloys, although literature lacks information of solubilities of Re or Os in H 2 O 2 . With experimental results of dissolving non-radioactive W, Re and Os in H 2 O 2 under various conditions, this report illustrates a method of H 2 O 2 dissolution for irradiated W target, with a complete dissolution of W and Re, but ≤10% dissolution of Os (converted into gaseous OsO 4 and carried out into a scrubbing for absorption) during processing irradiated W target. The portion of undissolved Os can be separated from W solution by a follow up filtration step. Solubilities of W, Re and Os in H 2 O 2 at a temperature range from 14° to 50°C are presented. And a dissolution rate of W metal per surface area of W metal in H 2 O 2 is calculated based on results of dissolving a W metal cylinder of known surface area in H 2 O 2 at room temperature without stirring.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on KPr6OsI10 by Materials Project

KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ce10Os2I17 by Materials Project

Cs2Ce10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with fourteen CeOs2I4 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six CeOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.15–4.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. The Ce–Os bond length is 2.78 Å. There are a spread of Ce–I bond distances ranging from 3.22–3.41 Å. In the second Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Ce–Os bond length is 2.72 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.40 Å. In the third Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two CeOsI5 octahedra, edges with six CeOs2I4 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Ce–Os bond length is 2.79 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.42 Å. In the fourth Ce site, Ce is bonded to two equivalent Os and four I atoms to form CeOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three CeOs2I4 octahedra, and edges with eight CeOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.81 Å) and one longer (2.90 Å) Ce–Os bond lengths. There are a spread of Ce–I bond distances ranging from 3.29–3.46 Å. Os is bonded to six Ce atoms to form edge-sharing OsCe6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the second I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the third I site, I is bonded in a distorted square co-planar geometry to four Ce atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Ce atoms. In the fifth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Ce atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to one Cs and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Ga16Os7 by Materials Project

Ti6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.73 Å) and four longer (2.80 Å) Ti–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to eight Ga atoms to form distorted edge-sharing OsGa8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.65 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 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Ti and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al5Os)2 by Materials Project

Yb(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Os and fourteen Al atoms. All Yb–Os bond lengths are 3.48 Å. There are a spread of Yb–Al bond distances ranging from 3.18–3.34 Å. Os is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Os, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Os, and three Al atoms. The Al–Al bond length is 2.63 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to one Yb, two equivalent Os, and four Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Os, and eight Al atoms. There are one shorter (2.75 Å) and two longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Os, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsXeO3F8 by Materials Project

XeOsO3F8 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of eight XeOsO3F8 clusters. Xe is bonded in a 5-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.55 Å. Os is bonded in a distorted octahedral geometry to three O and three F atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are a spread of Os–F bond distances ranging from 2.04–2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. In the third O site, O is bonded in a single-bond geometry to one Os atom. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a water-like geometry to one Xe and one Os atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Os atom. In the fifth F site, F is bonded in a distorted water-like geometry to one Xe and one Os atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Os2I17 by Materials Project

Cs2Pr10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrOsI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.56 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form PrOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrOsI5 octahedra, edges with six PrOsI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Pr–Os bond length is 2.87 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.50 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrOs2I4 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–10°. The Pr–Os bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Os and four I atoms to form PrOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrOsI5 octahedra, and edges with eight PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.87 Å) and one longer (2.95 Å) Pr–Os bond lengths. There are a spread of Pr–I bond distances ranging from 3.36–3.49 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrOsI5 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Pr–Os bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.50 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ir2Os by Materials Project

Zr5OsIr2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Os and four Ir atoms. Both Zr–Os bond lengths are 2.82 Å. There are three shorter (2.83 Å) and one longer (2.84 Å) Zr–Ir bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Zr–Os bond lengths. There are one shorter (2.84 Å) and two longer (3.07 Å) Zr–Ir bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. Both Zr–Os bond lengths are 2.82 Å. There are one shorter (2.90 Å) and two longer (3.07 Å) Zr–Ir bond lengths. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. Both Zr–Os bond lengths are 3.08 Å. There are a spread of Zr–Ir bond distances ranging from 2.80–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.80–3.06 Å. Os is bonded in a 9-coordinate geometry to nine Zr atoms. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Os)2 by Materials Project

Lu(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Os and fourteen Al atoms. All Lu–Os bond lengths are 3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.10–3.35 Å. Os is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu and two equivalent Os atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to one Lu and two equivalent Os atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to one Lu and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Lu and two equivalent Os atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Lu and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Os2I17 by Materials Project

Cs2La10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.25–4.61 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the second La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Os bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.28–3.52 Å. In the third La site, La is bonded to two equivalent Os and four I atoms to form a mixture of distorted corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and one longer (3.02 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Os bond length is 2.74 Å. There are a spread of La–I bond distances ranging from 3.26–3.52 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Al5Os)2 by Materials Project

Pr(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Os and sixteen Al atoms. All Pr–Os bond lengths are 3.49 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.70 Å. Os is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Pr and two equivalent Os atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Pr and two equivalent Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Pr and two equivalent Os atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Pr and two equivalent Os atoms.

36 MATERIALS SCIENCE↗