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DOE OSTI2020

Materials Data on Ag2S(NO)2 by Materials Project

Ag2S(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two N1+ atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–N bond lengths. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to two N1+ and two O2- atoms. There are one shorter (2.09 Å) and one longer (2.13 Å) Ag–N bond lengths. There are one shorter (2.26 Å) and one longer (2.45 Å) Ag–O bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to two Ag2+ and one S2- atom. The N–S bond length is 1.58 Å. In the second N1+ site, N1+ is bonded in a 1-coordinate geometry to two Ag2+ and one S2- atom. The N–S bond length is 1.58 Å. S2- is bonded in a tetrahedral geometry to two N1+ and two O2- atoms. Both S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S2- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ag2S by Materials Project

Ag2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.79 Å. S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Microwave-Assisted Solution Synthesis of Metastable Intergrowth of AgInS2 Polymorphs

The intergrowth of stable and metastable AgInS2 polymorphs was synthesized using a microwave-assisted synthesis. The samples were synthesized in water and in a deep eutectic solvent (DES) consisting of choline chloride and thiourea. An increase in the metal precursor concentration improved the crystallinity of the synthesized samples and affected the particle size. AgInS2 cannot be synthesized from crystalline binary Ag2S or In2S3 via this route. The solution synthesis reported here results in the intergrowth of the thermodynamically stable polymorph (space group I4¯2d, chalcopyrite structure) and the high-temperature polymorph (space group Pna21, wurtzite-like structure) that is metastable at room temperature. A scanning transmission microscopy (STEM) study revealed the intergrowth of tetragonal and orthorhombic polymorphs in a single particle and unambiguously established that the long-thought hexagonal wurtzite polymorph has pseudo-hexagonal symmetry and is best described with the orthorhombic unit cell. The solution-synthesized AgInS2 polymorphs intergrowth has slightly lower bandgap values in the range of 1.73 eV–1.91 eV compared to the previously reported values for tetragonal I4¯2d (1.86 eV) and orthorhombic Pna21 (1.98 eV) polymorphs.

Adeyemi, Adedoyin N. (ORCID:0000000340096150)↗

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↗