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All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Coupling of radiation into thin film modes by means of localized plasma resonances

The interaction between the surface plasmon mode that propagates at a metal dielectric interface and the localized plasma resonances (LPR) is investigated experimentally in Ag-island films. A stair-stepped sample geometry comprising a glass substrate, a continuous 50-nm Ag film, an LiF spacer film of thickness d = 5-60 nm, and an Ag-island film of mass thickness 3 nm is used in near-normal-reflectivity and plasmon-propagation-constant (k) determinations. The results are presented graphically and discussed. The overall shape of the reflectivity curves is found to be characteristic of Ag films, but with a dip at about 400 nm (corresponding to the absorption resonance of the island film) which is most pronounced with d = 25 nm. It is inferred that the island resonances are strongly coupled to a continuous-film dissipative mechanism at this d value. This inference is supported by the fact that the variation in k, correctd for LiF effects and plotted as a function of d, is greatest at around d = 25 nm. The implications of this finding for broad-band coupling into a thin-film mode, LPR enhancement of waveguide nonlinear effects, and new surface-enhanced-Raman-scattering geometries are indicated.

Holland, W. R.↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.15 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share edges with two AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–3.88 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.08 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–2.83 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.83–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.83–3.26 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one AgI4 tetrahedra, a cornercorner with one IRb2Ag2 trigonal pyramid, and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.84–3.01 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.08 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.19 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share a cornercorner with one AgAgI4 tetrahedra and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.07 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.74–2.96 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.52 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.14 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.89 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted IRb2Ag2 trigonal pyramids that share a cornercorner with one AgAgI4 tetrahedra. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAg7S6 by Materials Project

Ag7TaS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.27–2.35 Å. There are seven inequivalent Ag1+ sites. In the first 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 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one TaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. In the third 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 2.50–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.73 Å. In the fifth 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 2.52–2.81 Å. In the sixth 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 2.51–3.13 Å. In the seventh 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 2.50–2.80 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ta5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAg7S6 by Materials Project

Ag7NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.27–2.37 Å. There are seven inequivalent Ag1+ sites. In the first 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 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.83 Å. In the third 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 2.49–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the fifth 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 2.52–2.71 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the seventh 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 2.51–2.77 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8SnS6 by Materials Project

Ag8SnS6 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 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.70 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.53 Å) and one longer (2.60 Å) Ag–S bond lengths. In the fourth 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 2.61–2.90 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 2.47–2.95 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.67–2.72 Å. In the seventh 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 2.55–2.68 Å. In the eighth 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 2.61–2.93 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.43 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrophotocatalytic perfluoroalkylation by LMCT excitation of Ag(II) perfluoroalkyl carboxylates

Molecular Ag(II) complexes are superoxidizing photoredox catalysts capable of generating radicals from redox-reticent substrates. In this work, we exploited the electrophilicity of Ag(II) centers in [Ag(bpy) 2 (TFA)][OTf] and Ag(bpy)(TFA) 2 (bpy, 2,2′-bipyridine; OTf, CF 3 SO 3 – ) complexes to activate trifluoroacetate (TFA) by visible light–induced homolysis. The resulting trifluoromethyl radicals may react with a variety of arenes to forge C(sp 2 )–CF 3 bonds. This methodology is general and extends to other perfluoroalkyl carboxylates of higher chain length (R F CO 2 – ; R F , CF 2 CF 3 or CF 2 CF 2 CF 3 ). The photoredox reaction may be rendered electrophotocatalytic by regenerating the Ag(II) complexes electrochemically during irradiation. Electrophotocatalytic perfluoroalkylation of arenes at turnover numbers exceeding 20 was accomplished by photoexciting the Ag(II)–TFA ligand-to-metal charge transfer (LMCT) state, followed by electrochemical reoxidation of the Ag(I) photoproduct back to the Ag(II) photoreactant.

Science & Technology - Other Topics↗
DOE OSTI2020

Materials Data on Ag8Hg(AsO5)2 by Materials Project

Ag8Hg(AsO5)2 crystallizes in the trigonal P31c 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- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.29 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.31 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.37 Å) Ag–O bond lengths. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Hg–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the third O2- site, O2- is bonded to three equivalent Ag1+ and one Hg2+ atom to form corner-sharing OAg3Hg tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the fifth O2- site, O2- is bonded to three equivalent Ag1+ and one Hg2+ atom to form corner-sharing OAg3Hg tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Ag1+ and one As5+ atom to form distorted corner-sharing OAg3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2B8O13 by Materials Project

Ag2B8O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first 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 2.32–2.38 Å. 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 2.32–2.38 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.12 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.13 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.12 Å. In the seventh 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 2.32–2.38 Å. In the eighth 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 2.32–2.38 Å. There are thirty-two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the tenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the thirteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the twenty-sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the thirtieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the thirty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fiftieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the fifty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F6 by Materials Project

LiAg2F6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.53 Å. There are two inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a distorted rectangular see-saw-like geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.63 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.50 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag+2.50+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag+2.50+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ag+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.65–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.63–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.62–3.90 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.82–3.03 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–2.98 Å. In the fourth Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–3.07 Å. In the fifth Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.05 Å. In the sixth Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–3.47 Å. In the ninth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted corner-sharing AgAgI4 tetrahedra. The Ag–Ag bond length is 3.06 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.12 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.43 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.80–3.36 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–I bond distances ranging from 2.76–2.87 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.01 Å. There are two shorter (2.73 Å) and one longer (3.23 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form a mixture of distorted edge and corner-sharing AgAgI4 tetrahedra. The Ag–Ag bond length is 2.91 Å. There are a spread of Ag–I bond distances ranging from 2.85–2.99 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted edge-sharing IRb2Ag2 trigonal pyramids. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ag1+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the eleventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted edge-sharing IRb2Ag2 trigonal pyramids. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted tetrahedral geometry to four Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(Ag3Se2)3 by Materials Project

Ag9GaSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first 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 2.61–2.76 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 2.68–3.33 Å. In the third 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 2.72–3.29 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiTe3Pb by Materials Project

AgPbBiTe3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent PbTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ag–Te bond distances ranging from 3.05–3.19 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent PbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Pb–Te bond distances ranging from 3.19–3.29 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Bi–Te bond distances ranging from 3.15–3.20 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ag2F5 by Materials Project

Li3Ag2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.90 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Ag1+ and five F1- atoms. The Li–Ag bond length is 2.67 Å. There are a spread of Li–F bond distances ranging from 1.85–2.53 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–2.95 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one Li1+ and seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–3.10 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.43–2.87 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.35–3.03 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.27–2.80 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.50 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and three Ag1+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Implementation of rapid diagnostics assays for detection of histoplasmosis and cryptococcosis in central american people living with HIV

Abstract Objectives Histoplasmosis and cryptococcosis are important public health problems in people living with HIV (PLHIV) in Central America. Conventional laboratory assays, based on microscopy and culture, are not optimal for the diagnosis of either disease. However, antigen (Ag) assays are rapid and highly accurate for the diagnosis of these infections. Methods Laboratory surveillance of PLHIV was carried out in four hospitals in Panama, Honduras and Nicaragua, between 2015 and 2019. Detection of Histoplasma antigens in urine was performed by enzyme immunoassay (EIA), and Cryptococcus antigen detection in sera and cerebrospinal fluid specimens was performed by lateral flow assay (LFA). Results A total of 4,453 PLHIV with clinical suspicion of histoplasmosis ( n = 1,343) or cryptococcosis ( n = 3,110; 2,721 sera and 389 CSF) were tested. Of 1,343 patients suspected of having histoplasmosis, 269 (20%) were Histoplasma Ag positive. Of 3,110 patients tested using the Cryptococcus Ag assay, 329 (11%) were positive. Honduras reported the highest positivity rates (32% for Histoplasma Ag, and 16% for Cryptococcus Ag); Panama reported the largest number of patients testing positive using the Histoplasma Ag assay ( n = 201); and Nicaragua reported the largest number of patients testing positive using the Cryptococcus Ag assay ( n = 170). Conclusion Here, we show how the implementation of rapid diagnostics assays impacted case detection and was useful for the care of people with advanced HIV. Rapid and accurate diagnosis could reduce mortality associated with histoplasmosis and cryptococcosis in PLHIV.

Caceres, Diego H.↗
DOE OSTI2022

Molybdenum Carbide Electrocatalyst In Situ Embedded in Porous Nitrogen–Rich Carbon Nanotubes Promotes Rapid Kinetics in Sodium–Metal–Sulfur Batteries

This work is the first report of a molybdenum carbide-based electrocatalyst for sulfur-based sodium metal batteries (SMBs/NMBs). MoC/Mo 2 C is in-situ grown on nitrogen-doped carbon nanotubes in parallel with formation of extensive nanoporosity. Sulfur impregnation (50 wt% S) results in unique triphasic architecture termed MoC/Mo 2 C@PCNT-S. Quasi-solid-state phase transformation to Na 2 S is promoted in carbonate electrolyte, with in-situ time-resolved Raman, XPS and optical analysis demonstrating minimal soluble polysulfides. MoC/Mo 2 C@PCNT-S cathodes delivered among the most promising rate performance characteristics in literature, achieving 987 mAh g -1 at 1 Ag -1 , 818 mAh g -1 at 3 A g -1 , and 621 mAh g -1 at 5 A g -1 . The cells deliver superior cycling stability, retaining 650 mAh g -1 after 1000 cycles at 1.5 Ag -1 , corresponding to 0.028% capacity decay per cycle. High mass loading cathodes (64 wt% S, 12.7 mg cm -2 ) also show cycling stability, with anode degradation due to deep plating/stripping driving capacity decay. Density functional theory (DFT) demonstrates that formation energy of Na 2 S x (1 ≤ x ≤ 4) on surface of MoC/Mo 2 C is significantly lowered compared to analogous redox in liquid. Strong binding of Na 2 S x (1 ≤ x ≤ 4) on MoC/Mo 2 C surfaces results from charge transfer between the sulfur and Mo sites on carbides' surface.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on KAg5S3 by Materials Project

KAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form face-sharing KS6 octahedra. There are three shorter (3.27 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form face-sharing KS6 octahedra. All K–S bond lengths are 3.28 Å. There are four inequivalent Ag1+ sites. In the first 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 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–S bond lengths. In the fourth 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 2.53–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg5S3 by Materials Project

RbAg5S3 crystallizes in the hexagonal P-62c 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 face-sharing RbS6 octahedra. There are three shorter (3.38 Å) and three longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form face-sharing RbS6 octahedra. All Rb–S bond lengths are 3.38 Å. There are four inequivalent Ag1+ sites. In the first 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 2.53–2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the fourth 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 2.54–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeS6 by Materials Project

Ag8GeS6 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 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.65 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Ag–S bond lengths. In the third 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 2.51–2.65 Å. In the fourth 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 2.59–2.90 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 2.48–2.99 Å. In the sixth 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 2.60–2.95 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.65–2.73 Å. In the eighth 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 2.52–2.57 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗