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DOE OSTI2020

Materials Data on Rb11Al14Si10(AgO16)3 by Materials Project

Rb11Al14Si10(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.38 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to two Ag and two O atoms. There are one shorter (4.20 Å) and one longer (4.24 Å) Rb–Ag bond lengths. There are one shorter (3.07 Å) and one longer (3.16 Å) Rb–O bond lengths. In the third Rb site, Rb is bonded in a T-shaped geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.30 Å. In the fourth Rb site, Rb is bonded in a 1-coordinate geometry to one Ag and five O atoms. The Rb–Ag bond length is 4.21 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.35 Å. In the fifth Rb site, Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.21 Å. In the sixth Rb site, Rb is bonded in a 1-coordinate geometry to two Ag and five O atoms. There are one shorter (3.96 Å) and one longer (4.21 Å) Rb–Ag bond lengths. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the seventh Rb site, Rb is bonded in a 1-coordinate geometry to two Ag and two O atoms. There are one shorter (3.95 Å) and one longer (4.11 Å) Rb–Ag bond lengths. There are one shorter (2.71 Å) and one longer (3.07 Å) Rb–O bond lengths. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.12 Å. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.13 Å. In the tenth Rb site, Rb is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Rb–O bond lengths. In the eleventh Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.48 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to two Rb and one Ag atom. The Ag–Ag bond length is 2.63 Å. In the second Ag site, Ag is bonded in a distorted trigonal pyramidal geometry to three Rb and one Ag atom. The Ag–Ag bond length is 2.63 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to two Rb and two Ag atoms. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.75 Å. In the eighth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.76 Å. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.82 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb and two Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Rb and two Al atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one Rb and two Al atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to three Rb and two Al atoms. In the thirty-fourth O site, O is bonded in a linear geometry to one Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to three Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted bent 150

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag9Ge2IO8 by Materials Project

Ag9Ge2O8I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.32 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- and two equivalent I1- atoms. Both Ag–O bond lengths are 2.16 Å. Both Ag–I bond lengths are 3.50 Å. In the third 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 2.26–2.42 Å. The Ag–I bond length is 3.54 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- and two equivalent I1- atoms. Both Ag–O bond lengths are 2.21 Å. Both Ag–I bond lengths are 3.51 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form OAg3Ge tetrahedra that share corners with nine OAg3Ge tetrahedra and an edgeedge with one IAg10 cuboctahedra. In the second O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted OAg3Ge tetrahedra that share a cornercorner with one IAg10 cuboctahedra, corners with eight OAg3Ge tetrahedra, and an edgeedge with one IAg10 cuboctahedra. In the third O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form OAg3Ge tetrahedra that share corners with eight OAg3Ge tetrahedra and edges with two equivalent IAg10 cuboctahedra. I1- is bonded to ten Ag1+ atoms to form distorted IAg10 cuboctahedra that share corners with two equivalent IAg10 cuboctahedra, corners with four equivalent OAg3Ge tetrahedra, edges with two equivalent IAg10 cuboctahedra, and edges with ten OAg3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(CO)2 by Materials Project

AgO2C2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four AgO2C2 clusters and two AgO2C2 ribbons oriented in the (0, 0, 1) direction. In each AgO2C2 cluster, Ag2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.55 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one C1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one C1+ atom. In each AgO2C2 ribbon, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.58 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SnP7 by Materials Project

Ag3SnP7 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three P+0.71- atoms. There are two shorter (2.53 Å) and one longer (2.54 Å) Ag–P bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three P+0.71- atoms. There are a spread of Ag–P bond distances ranging from 2.52–2.60 Å. Sn2+ is bonded in a 3-coordinate geometry to three P+0.71- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) Sn–P bond lengths. There are four inequivalent P+0.71- sites. In the first P+0.71- site, P+0.71- is bonded to one Ag1+ and three P+0.71- atoms to form corner-sharing PAgP3 tetrahedra. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.71- site, P+0.71- is bonded to two Ag1+ and two P+0.71- atoms to form corner-sharing PAg2P2 tetrahedra. The P–P bond length is 2.20 Å. In the third P+0.71- site, P+0.71- is bonded to one Ag1+, one Sn2+, and two P+0.71- atoms to form corner-sharing PAgSnP2 tetrahedra. In the fourth P+0.71- site, P+0.71- is bonded to one Ag1+, one Sn2+, and two equivalent P+0.71- atoms to form distorted corner-sharing PAgSnP2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced Iodine Capture Using a Postsynthetically Modified Thione–Silver Zeolitic Imidazole Framework

Efficient management of radionuclides that are released from various processes in the nuclear fuel cycle is of significant importance. Among these nuclides, radioactive iodine (mainly 129 I and 131 I) is a major concern due to the risk it poses to the environment and to human health; thus, the development of materials that can capture and safely store radioactive iodine is crucial. Herein, a novel silver-thione-functionalized zeolitic imidazole framework (ZIF) was synthesized via post-synthetic modification and assessed for its iodine uptake capabilities alongside the parent ZIF-8 and intermediate materials. A solvent-assisted ligand exchange procedure was used to replace the 2-methylimidazole linkers in ZIF-8 with 2-mercaptoimidazole, forming the intermediate compound ZIF-8=S, which was reacted with AgNO 3 to yield the ZIF-8=S-Ag + composite for iodine uptake. Despite possessing the lowest BET surface area of the derivatives, the Ag-functionalized material demonstrated superior I 2 adsorption in terms of both maximum capacity (550 g I 2 /mol) and rapid kinetics (50% loading achieved in 5 hrs, saturation in 50 hrs) compared to our pristine ZIF-8, which reached 450 g I 2 /mol after 150 hours and 50% loading in 25 hours. This improvement is attributed to the presence of the Ag + ions, which provide a strong chemical driving force to form stable Ag-I species. In conclusion, the results of this study contribute to a broader understanding of the strategies that can be employed to engineer adsorbents with robust iodine uptake behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAgP by Materials Project

SrAgP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Ag1+ and six equivalent P3- atoms to form a mixture of face and edge-sharing SrAg6P6 cuboctahedra. All Sr–Ag bond lengths are 3.31 Å. All Sr–P bond lengths are 3.31 Å. Ag1+ is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent P3- atoms. All Ag–P bond lengths are 2.56 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAgP by Materials Project

EuAgP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Ag1+ and six equivalent P3- atoms to form a mixture of edge and face-sharing EuAg6P6 cuboctahedra. All Eu–Ag bond lengths are 3.24 Å. All Eu–P bond lengths are 3.24 Å. Ag1+ is bonded in a distorted trigonal planar geometry to six equivalent Eu2+ and three equivalent P3- atoms. All Ag–P bond lengths are 2.54 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAgAs by Materials Project

EuAgAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Ag1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing EuAg6As6 cuboctahedra. All Eu–Ag bond lengths are 3.33 Å. All Eu–As bond lengths are 3.33 Å. Ag1+ is bonded in a trigonal planar geometry to six equivalent Eu2+ and three equivalent As3- atoms. All Ag–As bond lengths are 2.63 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAgP by Materials Project

BaAgP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Ag1+ and six equivalent P3- atoms to form a mixture of edge and face-sharing BaAg6P6 cuboctahedra. All Ba–Ag bond lengths are 3.46 Å. All Ba–P bond lengths are 3.46 Å. Ag1+ is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent P3- atoms. All Ag–P bond lengths are 2.62 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAgAs by Materials Project

SrAgAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing SrAs6 cuboctahedra. All Sr–As bond lengths are 3.39 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ag–As bond lengths are 2.64 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAgAs by Materials Project

BaAgAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Ag1+ and six equivalent As3- atoms to form a mixture of distorted edge and face-sharing BaAg6As6 cuboctahedra. All Ba–Ag bond lengths are 3.53 Å. All Ba–As bond lengths are 3.53 Å. Ag1+ is bonded in a trigonal planar geometry to six equivalent Ba2+ and three equivalent As3- atoms. All Ag–As bond lengths are 2.70 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Se by Materials Project

Ag2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Se2- atoms. There are one shorter (2.56 Å) and one longer (2.58 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ag–Se bond lengths. Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strong Fermi-level pinning at metal contacts to halide perovskites

The performance of halide perovskite-based electronic and optoelectronic devices is often related to interfacial charge transport. To shed light on the underlying physical and chemical properties of CH 3 NH 3 PbI 3 (MAPbI 3 ) in direct contact with common electrodes Al, Ti, Cr, Ag, and Au, the evolution of interfacial properties and Fermi level pinning is systematically studied. Given a unique experimental facility, pristine interfaces without any exposure to ambient air were prepared. We observe aggregation of substantial amounts of metallic lead (Pb 0 ) at the metal/MAPbI 3 interface, resulting from the interfacial reaction between the deposited metal and iodine ions from MAPbI 3 . It is found that the Schottky barrier height at the metal/MAPbI 3 interface is independent of the metal work function due to strong Fermi level pinning, possibly due to the metallic Pb 0 aggregates, which act as interfacial trap sites. The charge neutrality level of MAPbI 3 is consistent with the energy level of Pb 0 -related defects, indicating that Pb 0 interfacial trap states can be nonradiative recombination sites. Here this work underlines that control of chemical bonding at interfaces is a key factor for designing future halide perovskite-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

2D Homologous Series SrFM n BiS n +2 (M = Pb, Ag 0.5 Bi 0.5 ; n = 0, 1) and Commensurately Modulated Sr 2 F 2 Bi 2/3 S 2

In this work, we report three new mixed-anion two-dimensional (2D) compounds: SrFPbBiS 3 , SrFAg 0.5 Bi 1.5 S 3 , and Sr 2 F 2 Bi 2/3 S 2 . Their structures as well as the parent compound SrFBiS 2 were refined using single-crystal X-ray diffraction data, with the sequence of SrFBiS 2 , SrFPbBiS 3 , and SrFAg 0.5 Bi 1.5 S 3 defining the new homologous series SrFM n BiS n+2 (M = Pb, Ag 0.5 Bi 0.5 ; n= 0, 1). Sr 2 F 2 Bi 2/3 S 2 has a different structure, which is modulated with a q vector of 1/3b* and was refined in superspace group X2/m(0 β 0)00 as well as in the 1x3x1 superstructure with space group C2/m (with similar results). Sr 2 F 2 Bi 2/3 S 2 features hexagonal layers of alternating [Sr 2 F 2 ] 2+ and [Bi 2/3 S 2 ] 2- , and the modulated structure arises from the unique ordering pattern of Sr 2+ cations. SrFPbBiS 3 , SrFAg 0.5 Bi 1.5 S 3 , and Sr 2 F 2 Bi 2/3 S 2 are semiconductors with band gaps of 1.31, 1.21, and 1.85 eV, respectively. The latter compound exhibits room temperature red photoluminescence at ~ 700 nm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Plasmonic Ag nanocomposite phosphate glasses produced via γ-ray irradiation as reduction route

This paper reports on the impact of γ-ray irradiation (10, 100 kGy) on melt-quenched Ag + -doped phosphate glass and the effects of subsequent thermal processing leading to the production of plasmonic Ag nanocomposites. The γ-irradiated glasses were characterized alongside the pristine by differential scanning calorimetry (DSC), Raman spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, optical absorption, and photoluminescence (PL) spectroscopy. DSC characterization showed consistent glass transition temperatures (T g ) before and after γ-irradiation whereas the crystallization temperatures tended to decrease with increasing γ-ray dose. However, a lack of alteration of the glass network structure was supported by Raman spectroscopy. Room temperature EPR spectra clearly showed the formation of phosphorus oxygen hole center (POHC) defects in the undoped host, in addition to another doublet likely associated with a P 3 defect. The presence of paramagnetic silver species encompassing Ag 2+ and 107/109 Ag 0 atoms was also indicated in the silver-activated glass together with POHC defects. Optical absorption spectra were also consistent with the presence of various radiation-induced centers. Further analyzing the glass absorption edge via Tauc plots suggested the formation of electron center (EC) defects in γ-irradiated samples wherein the silver-doped glass exhibited decreasing band gap energies with increasing γ-ray dose. The PL characterization showed the silver-related radio-PL effect was induced exhibiting broad band emission with two maxima around 500 and 625 nm stemming from various molecular Ag$^{x+}_{n}$ clusters. Emission decay analyses revealed that the longer wavelength emission exhibited slower decay. The highest radiation dose of 100 kGy however resulted in weaker emission and faster decay kinetics attributed to energy transfer between the luminescent silver species and POHC defects. Finally subjecting the γ-irradiated Ag-doped glasses to heat treatment near the T g at 490 °C led to the development of the surface plasmon resonance of Ag nanoparticles (NPs) and the vanishing of the Ag$^{x+}_{n}$ clusters luminescence. In conclusion, the presence of the matrix-related EC defects was deemed accountable for the thermally induced reduction and consequent precipitation of Ag NPs making the plasmonic glasses attractive for photonic applications such as nonlinear optics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAgTe2 by Materials Project

LuAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent LuTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.01 Å) and three longer (3.11 Å) Lu–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent LuTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–58°. There are one shorter (2.77 Å) and three longer (2.85 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form TeLu3Ag3 octahedra that share corners with six equivalent TeLu3Ag trigonal pyramids, edges with six equivalent TeLu3Ag3 octahedra, and edges with three equivalent TeLu3Ag trigonal pyramids. In the second Te2- site, Te2- is bonded to three equivalent Lu3+ and one Ag1+ atom to form distorted TeLu3Ag trigonal pyramids that share corners with six equivalent TeLu3Ag3 octahedra, corners with six equivalent TeLu3Ag trigonal pyramids, and edges with three equivalent TeLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assessing the roles of Cu- and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations

Chalcopyrites are a demonstrated material platform for realizing efficient thin-film photovoltaics, with the most well known Cu(In,Ga)Se 2 (CIGS)-based solar cells exceeding 23%. Several factors, including flexibility in tuning the absorber bandgap, enhanced surface treatments, and the electrically benign nature of common defects are responsible for the existing high performance and future promise in chalcopyrite-based photovoltaic devices. The introduction of Cu-poor phases (also known as ordered-vacancy compounds or OVCs) between the absorber and buffer layers in CIGS solar cells is known to enhance device performance; however, the overall properties and role of OVCs remain poorly understood. Using first principles calculations based on the density functional theory with screened hybrid functionals, here we explore the electronic structure and stability of OVCs and their band offsets with defect-free chalcopyrite layers in Cu- and Ag-based compounds (ABX 2 where A=Cu, Ag; B=In, Ga, Al; and X=S, Se). Using AB 3 X 5 and AB 5 X 8 stoichiometries as model OVC systems, we report on the variation of the bandgap with the A/B ratio and discuss the trends in other Cu- and Ag-based chalcopyrites beyond CuInSe 2 . We find that the valence and conduction bands are lower in energy in OVCs with respect to the parent ABX 2 chalcopyrite owing to a reduced p–d interaction between X and A atoms. We additionally perform device-level simulations to assess the implications of the results, finding that the valence band offsets of OVCs are favorable, while the conduction band offsets of chalcopyrites beyond CuInSe 2 -based absorbers may be detrimental in conventional solar cell device designs.

14 SOLAR ENERGY↗