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DOE OSTI2020

Materials Data on ScAg(PS3)2 by Materials Project

ScAg(PS3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ScAg(PS3)2 sheets oriented in the (0, 0, 1) direction. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share edges with three equivalent AgS6 octahedra. All Sc–S bond lengths are 2.62 Å. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share edges with three equivalent ScS6 octahedra. All Ag–S bond lengths are 2.83 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. S2- is bonded in a 3-coordinate geometry to one Sc3+, one Ag1+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Ag2(AsSe3)3 by Materials Project

K5Ag2As3Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with four KSe7 pentagonal bipyramids, a cornercorner with one AgSe4 tetrahedra, edges with six KSe7 pentagonal bipyramids, edges with two equivalent AgSe4 tetrahedra, and edges with two equivalent AsSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.32–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.81 Å. In the third K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, a cornercorner with one AsSe4 tetrahedra, corners with two equivalent AgSe4 tetrahedra, edges with five KSe7 pentagonal bipyramids, an edgeedge with one AsSe4 tetrahedra, edges with two equivalent AgSe4 tetrahedra, and a faceface with one KSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three KSe7 pentagonal bipyramids, a cornercorner with one AgSe4 tetrahedra, a cornercorner with one AsSe4 tetrahedra, and edges with four KSe7 pentagonal bipyramids. There are a spread of Ag–Se bond distances ranging from 2.67–2.75 Å. There are three inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.36 Å) and one longer (3.13 Å) As–Se bond lengths. In the second As+3.67+ site, As+3.67+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) As–Se bond lengths. In the third As+3.67+ site, As+3.67+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent AgSe4 tetrahedra, and edges with six KSe7 pentagonal bipyramids. There are a spread of As–Se bond distances ranging from 2.34–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Ag1+, and one As+3.67+ atom to form SeK2Ag2As square pyramids that share corners with four equivalent SeK4AgAs octahedra and an edgeedge with one SeK4As2 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+3.67+ atom. In the third Se2- site, Se2- is bonded to four K1+, one Ag1+, and one As+3.67+ atom to form distorted SeK4AgAs octahedra that share corners with two equivalent SeK2Ag2As square pyramids and edges with four SeK4As2 octahedra. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one As+3.67+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+3.67+ atom. In the sixth Se2- site, Se2- is bonded to four K1+ and two As+3.67+ atoms to form distorted SeK4As2 octahedra that share edges with four equivalent SeK4AgAs octahedra and an edgeedge with one SeK2Ag2As square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.27 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.98 Å) and two longer (2.49 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Ge(S2Cl)2 by Materials Project

Ag6Ge(S2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Ag–S bond lengths are 2.54 Å. There are one shorter (2.56 Å) and one longer (2.95 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.92 Å. There are one shorter (2.66 Å) and one longer (3.29 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Cl1- atoms to form distorted AgS4Cl2 octahedra that share edges with two equivalent AgS4Cl2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.55 Å) and two longer (3.18 Å) Ag–S bond lengths. Both Ag–Cl bond lengths are 3.06 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Ag–S bond lengths. There are one shorter (2.72 Å) and one longer (3.19 Å) Ag–Cl bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Cl2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Ge(S2Br)2 by Materials Project

Ag6GeS4Br2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.53 Å. There are a spread of Ag–Br bond distances ranging from 2.68–3.62 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Br1- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.00 Å. There are one shorter (2.76 Å) and one longer (3.37 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.47 Å) and one longer (2.60 Å) Ag–S bond lengths. There are one shorter (2.81 Å) and one longer (3.22 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- and two equivalent Br1- atoms to form distorted AgS4Br2 octahedra that share edges with two equivalent AgS4Br2 octahedra and edges with two equivalent GeS4 tetrahedra. There are two shorter (2.57 Å) and two longer (3.23 Å) Ag–S bond lengths. Both Ag–Br bond lengths are 3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share edges with two equivalent AgS4Br2 octahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ag1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Ag1+ and one Ge4+ atom to form distorted corner-sharing SAg4Ge square pyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgI2O3 by Materials Project

NaIO3AgI crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgI sheets oriented in the (0, 0, 1) direction and two NaIO3 sheets oriented in the (0, 0, 1) direction. In each AgI sheet, Ag1+ is bonded in a 4-coordinate geometry to three equivalent I2+ atoms. There are a spread of Ag–I bond distances ranging from 2.75–2.81 Å. I2+ is bonded in a distorted trigonal planar geometry to three equivalent Ag1+ atoms. In each NaIO3 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one O2-, and two equivalent I2+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.52 Å) and one longer (2.74 Å) O–I bond lengths. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one I2+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one O2- atom. I2+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Se(IO2)2 by Materials Project

Ag4Se(O2I)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.50 Å. The Ag–I bond length is 2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 3.02–3.41 Å. In the third Ag1+ site, Ag1+ is bonded to two O2- and three I1- atoms to form distorted AgI3O2 trigonal bipyramids that share corners with two equivalent SeO4 tetrahedra and corners with two equivalent AgI3O2 trigonal bipyramids. There are one shorter (2.51 Å) and one longer (2.80 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.88–2.91 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.42–3.00 Å. There are a spread of Ag–I bond distances ranging from 2.94–3.18 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent AgI3O2 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+, one Se6+, and one I1- atom. The O–I bond length is 3.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Se6+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Se6+ atom to form distorted corner-sharing OAg3Se tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one Se6+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded in a 7-coordinate geometry to six Ag1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAgS3 by Materials Project

AgTaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ta–S bond distances ranging from 2.54–2.65 Å. Ag1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are two shorter (2.46 Å) and four longer (3.08 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and two equivalent Ag1+ atoms. In the second S2- site, S2- is bonded to two equivalent Ta5+ and two equivalent Ag1+ atoms to form corner-sharing STa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evaluating Iodine Immobilization Technologies: Cermets, Polycermets, and Polyhalmets

The work in this report documents the efforts conducted to assess the feasibility of some of the ideas documented in Pacific Northwest National Laboratory invention disclosure reports (IDRs) including: 1) Iodine capture in polyacrylonitrile (PAN)-containing composite sorbents (32451-E). In this work, the composites evaluated included Ag0, Bi0, Cu0, Bi2S3, and Cu2S embedded in PAN. 2) Metal iodide removal from these sorbents through dissolution in dimethyl sulfoxide (DMSO) (32729-E). In this work, PAN dissolution was evaluated for multiple types of sorbents including Ag-Pan, Bi-PAN, Cu-PAN, Bi2S3-PAN, and Cu2S-PAN. 3) Using metal-sulfide sorbents for iodine capture (32647-E). In this work, the composites evaluated under this IDR included Ag2S, Bi2S3, and Cu2S embedded in PAN. 4) Using low-melting metals to immobilize (encapsulate) iodine-loaded and polymer-containing sorbents into polymer-ceramic-metal (called polycermet) or polymer-halide-metal (called polyhalmet) composite waste forms (32625-E). In this work, the iodine-loaded PAN composites included AgI-PAN, BiI-PAN, and CuI-PAN. 5) Ceramic-metal composite waste form synthesis of polymer-containing materials using low-melting metals like bismuth, tin, or bismuth-tin alloys (32537-E). In this work, the metals evaluated included Bi, 58Bi-42Sn eutectic. 6) Cermets for immobilizing commercial sorbents loaded with radioiodine (32806-E). In this work, AgIX (iodine-loaded silver faujasite zeolite) was evaluated in cermet form.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on TbAg3H6C6(N2O)3 by Materials Project

TbAg3C6H6(N2O)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Tb–N bond lengths are 2.52 Å. All Tb–O bond lengths are 2.44 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 1-coordinate geometry to one Tb3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPdO2 by Materials Project

PdAgO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six O2- atoms to form edge-sharing PdO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.79 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pd2+ and two equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to two equivalent Pd2+ and two Ag2+ atoms to form a mixture of edge and corner-sharing OAg2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A two-dimensional type I superionic conductor

Superionic conductors (SICs) possess liquid-like ionic diffusivity in the solid state, finding wide applicability from electrolytes in energy storage to materials for thermoelectric energy conversion. Type I SICs (e.g., AgI, Ag 2 Se, etc.) are defined by a first-order transition to the superionic state and have so far been found exclusively in three-dimensional crystal structures. Here, we reveal a two-dimensional type I SIC, α-KAg 3 Se 2 by scattering techniques and complementary simulations. Quasi-elastic neutron scattering and ab initio molecular dynamics simulations confirm that the superionic Ag + ions are confined to sub-nanometre sheets, with the simulated local structure validated by experimental X-ray powder pair-distribution-function analysis. Finally, we demonstrate that the phase transition temperature can be controlled by chemical substitution of the alkali metal ions that comprise the immobile charge-balancing layers. Our work thus extends the known classes of SICs and will facilitate the design of new materials with tailored ionic conductivities and phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgIO3 by Materials Project

AgIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.86–2.83 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPtO2 by Materials Project

PtAgO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.05 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.86 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt2+ and two Ag2+ atoms to form a mixture of edge and corner-sharing OAg2Pt2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pt2+ and two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Single Small-Scale Plutonium Redox Reaction System Yields Three Crystallographically-Characterizable Organoplutonium Complexes

Here, an approach to obtaining substantial amounts of data from a hazardous starting material that can only be obtained and handled in small quantities is demonstrated by the investigation of a single small-scale reaction of cyclooctatetraene, C 8 H 8 , with a solution obtained from the reduction of Cp' 3 Pu (Cp' = C 5 H 4 SiMe 3 ) with potassium graphite. This one reaction coupled with oxidation of a product has provided single-crystal X-ray structural data on three organoplutonium compounds as well as information on redox chemistry thereby demonstrating an efficient route to new reactivity and structural information on this highly radioactive element. The crystal structures were obtained from the reduction of C 8 H 8 by a putative Pu(II) complex, (Cp' 3 Pu II ) 1– , generated in situ, to form the Pu(III) cyclooctatetraenide complex, [K(crypt)][(C 8 H 8 ) 2 Pu III ], 1-Pu , and the tetra(cyclopentadienyl) Pu(III) complex, [K(crypt)][Cp' 4 Pu III ], 2-Pu . Oxidation of the sample of 1-Pu with Ag(I) afforded a third organoplutonium complex that has been structurally characterized for the first time, (C 8 H 8 ) 2 Pu IV , 3-Pu . Complexes 1-Pu and 3-Pu contain Pu sandwiched between parallel (C 8 H 8 ) 2– rings. The (Cp' 4 Pu III ) – anion in 2-Pu features three η 5 -Cp' rings and one η 1 -Cp' ring, which is a rare example of a formal Pu–C η 1 -bond. In addition, this study addresses the challenge of small-scale synthesis imparted by radiological and material availability of transuranium isotopes, in particular that of pure metal samples. A route to an anhydrous Pu(III) starting material from the more readily available Pu IV O 2 was developed to facilitate reproducible syntheses and allow complete spectroscopic analysis of 1-Pu and 2-Pu . Pu IV O 2 was converted to Pu III Br 3 (DME) 2 (DME = CH 3 OCH 2 CH 2 OCH 3 ) and subsequently Pu III Br 3 (THF) x , which was used to independently synthesize 1-Pu , 2-Pu , and 3-Pu .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on K5Ag(S2O3)3 by Materials Project

K5(SO3)3AgS(S)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen sulfide molecules, four silver bisulfide molecules, and one K5(SO3)3 framework. In the K5(SO3)3 framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.42 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.32 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fischer-Tropsch synthesis: Direct cobalt nitrate reduction of promoted Co/Al 2 O 3 catalysts

Direct reduction of cobalt nitrate versus conventional calcination/reduction treatment was conducted using alumina with identical methodology as previously applied to SiO 2 and TiO 2 . Similar BET surface areas, pore volumes and pore size distributions were obtained for the activated calcined and uncalcined catalysts indicating no significant difference on morphological properties. However, the reducibility slightly increases and Co crystallite size is smaller for activated uncalcined samples. Reduction phenomena were analyzed by TPR-MS and TPR-EXAFS/XANES. Combining these techniques allows an explanation of the complex phenomena occurring during the direct reduction of cobalt nitrate, as both nitrate decomposition and cobalt oxide reduction are involved. Cobalt nitrate species are converted to CoO x intermediates. These species are oxidized by NO X (from nitrate decomposition) to Co 3 O 4 spinel, which is converted to CoO prior to Co 0 formation. Noble metals (Pt, Re, Ru and Ag) improve cobalt oxide reducibility, especially for the final reduction step (i.e., CoO to Co 0 ). The effect of direct nitrate reduction on FT activity was investigated using a 1 L CSTR. Activated unpromoted and Pt-promoted uncalcined catalysts achieved higher initial and steady-state CO conversions in comparison to the corresponding calcined catalysts. The best performance was achieved with direct reduction of uncalcined 0.5%Pt-25%Co/Al 2 O 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on TlAgSe by Materials Project

AgTlSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Tl1+ and four equivalent Se2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.30–3.43 Å. There are a spread of Ag–Se bond distances ranging from 2.70–3.05 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and six equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.28–3.61 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗