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DOE OSTI2020

Materials Data on Ag3AsSe3 by Materials Project

Ag3AsSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.26 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.17 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.69–2.85 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.72 Å) and two longer (2.99 Å) Ag–Se bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–2.76 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) As–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ag1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one As3+ atom. In the sixth Se2- site, Se2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SeAg3As trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction

The local microenvironment at the electrode-electrolyte interface plays an important role in electrocatalytic performance. Herein, we investigate the effect of acid electrolyte anion identity on the oxygen reduction reaction (ORR) activity and selectivity of smooth Ag and Pd catalyst thin films. Cyclic voltammetry in perchloric, nitric, sulfuric, phosphoric, hydrochloric, and hydrobromic acid, at pH1, reveals that Ag ORR activity trends as follows: HClO 4 >HNO 3 >H 2 SO 4 >H 3 PO 4 >HCl>>HBr, while Pd ORR activity trends as: HClO 4 >H 2 SO 4 >HNO 3 >H 3 PO 4 >HCl>>HBr. Moreover, rotating-ring-disk-electrode selectivity measurements demonstrate enhanced 4 e - selectivity on both Ag and Pd, by up to 35% H 2 O 2 and 10% H 2 O 2 respectively, in HNO 3 compared to in HClO 4 . Relating physics-based modeling and experimental results, we postulate that ORR performance depends greatly on anion-related phenomena in the double layer, for instance competitive adsorption and non-covalent interactions.

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

Materials Data on Ag12Sn7H16(Se11N2)2 by Materials Project

Ag12Sn7Se22(NH4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one Ag12Sn7Se22 framework. In the Ag12Sn7Se22 framework, there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.60–3.00 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.60–2.72 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.99 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.77 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.58–3.39 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.73 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with two equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.63 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.59 Å) Sn–Se bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SeAg3Sn tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SeAg3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one Ag1+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to one Ag1+ and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Sn4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+ and one Sn4+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sn4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ag4S3 by Materials Project

Rb2Ag4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of Rb–S bond distances ranging from 3.44–3.52 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of Rb–S bond distances ranging from 3.37–3.50 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.66 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.19 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.75 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.73 Å) Ag–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Rb1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Rb1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg3As2S5 by Materials Project

KAg3As2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.58 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.74 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.41 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.35 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.33 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one As3+ atom. In the fourth S2- site, S2- is bonded to two equivalent K1+, two equivalent Ag1+, and one As3+ atom to form distorted corner-sharing SK2Ag2As square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ag1+, and two As3+ atoms. In the sixth S2- site, S2- is bonded to one K1+, three Ag1+, and one As3+ atom to form distorted SKAg3As trigonal bipyramids that share corners with two equivalent SK2Ag2As square pyramids and a cornercorner with one SKAg3As trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(Ag4S3)2 by Materials Project

Ag8SiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.55 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.96 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.64–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.09 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.64 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.96 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6HgGeSe6 by Materials Project

Ag6HgGeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.83 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.61–2.66 Å. Hg2+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Hg–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SeAg3Ge tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing SeAg3Ge tetrahedra. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ag10S11 by Materials Project

Ag10Si3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (3.11 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four SiS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Ag–S bond distances ranging from 2.54–2.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.77 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.07 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.78 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.75 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.14–2.18 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with three AgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.20 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, corners with two AgS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Si–S bond distances ranging from 2.13–2.18 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and two Si4+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ag Alloying in Cu 2– y Ag y Ba(Ge,Sn)Se 4 Films and Photovoltaic Devices

Trigonal Cu 2 BaGe 1–x Sn x Se 4 (CBGTSe) has recently gained interest as a potential photovoltaic absorber to target mitigation of antisite defect formation in Cu 2 ZnSn(S,Se) 4 . This study examines partial substitution of Cu by Ag as a potential approach to tune the properties of Ag-incorporated CBGTSe in the following aspects: 1) phase stability and crystal structure as a function of Ag content; 2) film morphology and grain structure; 3) charge carrier properties; 4) band positions; and 5) charge carrier kinetics and recombination. Up to 20% of Cu can be substituted by Ag in CBGTSe, while above 20% a phase mixture appears. Increasing Ag content induces larger average grain size and reduced hole carrier densities. In contrast, photoelectron spectroscopy and photoluminescence measurements reveal negligible impact of Ag substitution on ionization potential (≈5.4 eV) and electron affinity (≈3.7 eV). Also, Ag content offers negligible impact on carrier lifetimes (few ns). Consistent with these fundamental properties, solar cells based on two different Ag/(Ag + Cu) ratios (≈0% and ≈20%) show comparable power conversion efficiencies (≈2.7–2.8%). Finally, these results indicate that CBGTSe films and solar cells may be less sensitive to Ag substitution compared to Cu 2 ZnSn(S,Se) 4 , at least at the current level of absorber and device optimization.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Ag3BiO3 by Materials Project

Ag3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form corner-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Most of the rhamnogalacturonan-I from cultured Arabidopsis cell walls is covalently linked to arabinogalactan-protein

To characterize a purified rhamnogalacturonan-I (RG-I) containing both RG-I and arabinogalactan-protein (AGP) types of glycosyl residues, an AGP-specific β-1,3-galactanase that can cleave the AG backbone and release the AG sidechain was applied to this material. Carbohydrate analysis and NMR spectroscopy verified that the galactanase-released carbohydrate consists of RG-I covalently attached to the AG sidechain, proving a covalent linkage between RG-I and AGP. Size exclusion chromatography-multiangle light scattering-refractive index detection revealed that the galactanase-released RG-I has an average molecular weight of 41.6 kDa, which, together with the percentage of pectic sugars suggests an RG-I-AGP comprising one AGP covalently linked to two RG-I glycans. Carbohydrate analysis and NMR results of the RG-I-AGP, the galactanase-released glycans, and the RG lyase-released glycans demonstrated that the attached RG-I glycans are decorated with α-1,5-arabinan, β-1,4-galactan, xylose, and 4-O-Me-xylose sidechains. Furthermore, our measurement suggests that the covalently linked RG-I-AGP is the major component of the traditionally prepared RG-I.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Magnetizing lead-free halide double perovskites

Spintronics holds great potential for next-generation high-speed and low–power consumption information technology. Recently, lead halide perovskites (LHPs), which have gained great success in optoelectronics, also show interesting magnetic properties. However, the spin-related properties in LHPs originate from the spin-orbit coupling of Pb, limiting further development of these materials in spintronics. Here, we demonstrate a new generation of halide perovskites, by alloying magnetic elements into optoelectronic double perovskites, which provide rich chemical and structural diversities to host different magnetic elements. In our iron-alloyed double perovskite, Cs 2 Ag(Bi:Fe)Br 6 , Fe 3+ replaces Bi 3+ and forms FeBr 6 clusters that homogenously distribute throughout the double perovskite crystals. Furthermore, we observe a strong temperature-dependent magnetic response at temperatures below 30 K, which is tentatively attributed to a weak ferromagnetic or antiferromagnetic response from localized regions. We anticipate that this work will stimulate future efforts in exploring this simple yet efficient approach to develop new spintronic materials based on lead-free double perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgF2 by Materials Project

AgF2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag2+ is bonded to six equivalent F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–70°. There are four shorter (2.12 Å) and two longer (2.75 Å) Ag–F bond lengths. F1- is bonded in a 3-coordinate geometry to three equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaErAgS3 by Materials Project

BaErAgS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent ErS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with four equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ba–S bond distances ranging from 3.08–3.28 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–S bond distances ranging from 2.74–2.80 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share a cornercorner with one ErS6 octahedra, a cornercorner with one BaS7 pentagonal bipyramid, corners with five equivalent AgS5 trigonal bipyramids, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ag–S bond distances ranging from 2.58–3.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Er3+, and one Ag1+ atom to form distorted SBa2Er3Ag octahedra that share corners with eight SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Er3+, and one Ag1+ atom to form distorted SBa3Er2Ag octahedra that share corners with nine SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Ag1+ atoms to form SBa4Ag2 octahedra that share corners with sixteen SEr2Ag4 octahedra, edges with two equivalent SBa4Ag2 octahedra, and faces with four SBa2Er3Ag octahedra. The corner-sharing octahedra tilt angles range from 41–57°. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six SBa4Ag2 octahedra and edges with ten SEr2Ag4 octahedra. The corner-sharing octahedra tilt angles range from 5–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6AgTe2 by Materials Project

Lu6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Lu–Ag bond lengths are 2.98 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to three equivalent Ag and two equivalent Te atoms to form distorted LuAg3Te2 square pyramids that share corners with two equivalent LuAg2Te3 square pyramids and edges with seven LuAg3Te2 square pyramids. There are two shorter (3.01 Å) and one longer (3.07 Å) Lu–Ag bond lengths. Both Lu–Te bond lengths are 3.17 Å. In the third Lu site, Lu is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted corner and edge-sharing LuAg2Te3 square pyramids. Both Lu–Ag bond lengths are 2.94 Å. There are one shorter (3.05 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Lu–Ag bond length is 3.57 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.30 Å. In the fifth Lu site, Lu is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Lu–Ag bond length is 3.43 Å. The Lu–Te bond length is 3.10 Å. In the sixth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. Ag is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6AgTe2 by Materials Project

Y6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Y–Ag bond lengths are 3.10 Å. The Y–Te bond length is 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Ag and two equivalent Te atoms. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–Ag bond lengths. Both Y–Te bond lengths are 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Ag and one Te atom. The Y–Ag bond length is 3.42 Å. The Y–Te bond length is 3.16 Å. In the fourth Y site, Y is bonded to two equivalent Ag and three Te atoms to form distorted edge-sharing YAg2Te3 square pyramids. Both Y–Ag bond lengths are 3.03 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Y–Ag bond length is 3.76 Å. There are a spread of Y–Te bond distances ranging from 3.10–3.38 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. Ag is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Ag3 by Materials Project

Sr7Ag3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ag atoms. All Sr–Ag bond lengths are 3.27 Å. In the second Sr site, Sr is bonded in a distorted L-shaped geometry to two equivalent Ag atoms. Both Sr–Ag bond lengths are 3.33 Å. In the third Sr site, Sr is bonded in a distorted T-shaped geometry to three equivalent Ag atoms. There are two shorter (3.31 Å) and one longer (3.33 Å) Sr–Ag bond lengths. Ag is bonded in a 6-coordinate geometry to six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTbAgS3 by Materials Project

BaTbAgS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent TbS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent TbS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with four equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ba–S bond distances ranging from 3.10–3.28 Å. Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with four equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent TbS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–S bond distances ranging from 2.77–2.83 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share a cornercorner with one TbS6 octahedra, a cornercorner with one BaS7 pentagonal bipyramid, corners with five equivalent AgS5 trigonal bipyramids, edges with four equivalent TbS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ag–S bond distances ranging from 2.60–3.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Tb3+, and one Ag1+ atom to form distorted SBa2Tb3Ag octahedra that share corners with eight SBa4Ag2 octahedra, edges with ten STb2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 5–54°. In the second S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Tb3+, and one Ag1+ atom to form distorted SBa3Tb2Ag octahedra that share corners with nine SBa4Ag2 octahedra, edges with ten STb2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Ag1+ atoms to form SBa4Ag2 octahedra that share corners with sixteen STb2Ag4 octahedra, edges with two equivalent SBa4Ag2 octahedra, and faces with four SBa2Tb3Ag octahedra. The corner-sharing octahedra tilt angles range from 42–56°. In the fourth S2- site, S2- is bonded to two equivalent Tb3+ and four equivalent Ag1+ atoms to form STb2Ag4 octahedra that share corners with six SBa4Ag2 octahedra and edges with ten STb2Ag4 octahedra. The corner-sharing octahedra tilt angles range from 6–51°.

36 MATERIALS SCIENCE↗