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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The 2024 Run in the Injectors

The injectors provided polarized protons to RHIC for most of Run 24. That was followed by 3 weeks of Gold at 9.8 GeV/n using Tandem. Physics with PP was first declared on May 1 st and the PP portion of the run ended on Sept. 30 th . The standard BU4/AU4 setup was used for most of it. Although, from Sept. 7 th to 30 th the AGS skew quad setup (BU4/AU6) was used instead. More work was done on the Split/Merge setup (BU3/AU3) initially developed in Run 22. A two Linac pulse setup was also developed this run (BU4/AU2). As far as PP work in the injectors goes this note will focus on the standard, Split/Merge, and Two Linac pulse setups. The 9.8 GeV/n Tandem Au setup was essentially the same as in Run 23. The injector setup for Helium-3 from EBIS (BU7/AU7), which was used for an APEX study in RHIC on August 7 th , will be covered as well.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Materials Data on AgSO4 by Materials Project

AgSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six SO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ag–O bond distances ranging from 2.24–2.70 Å. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six SO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ag–O bond distances ranging from 2.17–2.63 Å. In the third Ag2+ site, Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.17–2.59 Å. In the fourth Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.83 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four AgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural Investigation of Six Quinary Sulfides Synthesized via the Flux-Assisted Boron-Chalcogen Mixture (BCM) Method: Eu 2+ Containing Members of the RE 3 MTQ 7 (M and T = Transition or Main Group Metals, Q = Chalcogens) Family

For this work, a series of six quinary rare-earth sulfides Ce 4+ 1.85 Eu 2+ 1.15 Na 0.30 SiS 7 , Ce 4+ 1.91 Eu 2+ 1.09 K 0.18 SiS 7 , Ce 4+ 1.96 Eu 2+ 1.04 Rb 0.08 SiS 7 , Ce 4+ 1.98 Eu 2+ 1.02 Cs 0.05 SiS 7 , Ce 4+ 1.97 Eu 2+ 1.03 Ag 0.06 SiS 7 , and Ce 4+ 1.50 Eu 2+ 1.50 CuSiS 7 were obtained in an alkali iodide flux using the boron-chalcogen mixture (BCM) method. Single crystal X-ray diffraction was used to determine the structures of the high quality single crystals that were grown; their elemental compositions were confirmed by energy-dispersive spectroscopy (EDS). The compounds crystallize in the hexagonal crystal system in the noncentrosymmetric space group P63. The crystal structure consists of a three-dimensional network composed of mixed cerium and europium bicapped trigonal prisms, isolated SiS4 tetrahedra, and monovalent metals (Na, K, Rb, Cs, Ag, and Cu) located in cavities created by linked Ce/EuS 8 polyhedra. The structures are charge-balanced when Ce and Eu are in their +4 and +2 oxidation states, respectively. The effective magnetic moment of Ce 1.50 4+ Eu 1.50 2+ CuSiS 7 determined from the temperature dependence of the magnetic susceptibility data is consistent with the presence of Ce 4+ and Eu 2+ . Clear correlations between the alkali ion site occupancy, the ionic radius of the alkali cations, and the average bond length of Ce 4+ /Eu 2+ –S, were established. UV–vis diffuse reflectance data were collected for Ce 1.50 4+ Eu 1.50 2+ CuSiS 7 and a band gap of 1.9(1) eV was established.

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

Materials Data on AgCN3O2 by Materials Project

AgCN3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of two AgCN3O2 sheets oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 7-coordinate geometry to two N+0.33- and one O2- atom. There are one shorter (2.16 Å) and one longer (2.24 Å) Ag–N bond lengths. The Ag–O bond length is 2.58 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ag1+, one C4+, and one N+0.33- atom. The N–N bond length is 1.38 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Ag2O5 by Materials Project

Ag2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with eight ZnO4 tetrahedra, corners with four AgO5 trigonal bipyramids, and a cornercorner with one AgO4 trigonal pyramid. There are a spread of Ag–O bond distances ranging from 2.10–2.47 Å. In the second Ag3+ site, Ag3+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with six ZnO4 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and corners with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.15–2.47 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with six ZnO4 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and corners with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.15–2.47 Å. In the fourth Ag3+ site, Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with eight ZnO4 tetrahedra, corners with four AgO5 trigonal bipyramids, and a cornercorner with one AgO4 trigonal pyramid. There are a spread of Ag–O bond distances ranging from 2.10–2.46 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six AgO5 trigonal bipyramids, corners with two equivalent AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent AgO5 trigonal bipyramids, corners with four AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six AgO5 trigonal bipyramids, corners with two equivalent AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent AgO5 trigonal bipyramids, corners with four AgO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent Zn2+, and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent Zn2+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded to two Ag3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ag2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ag2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ag2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Ag3+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ag2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ag2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one O2- atom. In the tenth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe3Ag2(As2O7)4 by Materials Project

Na5Ag2Fe3(As2O7)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.13 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of As–O bond distances ranging from 1.67–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two As5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ag1+, and one As5+ atom. In the seventh O2- site, O2- is bonded to two Na1+, one Ag1+, and one As5+ atom to form distorted corner-sharing ONa2AgAs tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, one Ag1+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Ag1+, and one As5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Nonenzymatic template-directed synthesis on hairpin oligonucleotides. 3. Incorporation of adenosine and uridine residues

We have used [32P]-labeled hairpin oligonucleotides to study template-directed synthesis on templates containing one or more A or T residues within a run of C residues. When nucleoside-5'-phosphoro(2-methyl)imidazolides are used as substrates, isolated A and T residues function efficiently in facilitating the incorporation of U and A, respectively. The reactions are regiospecific, producing mainly 3'-5'-phosphodiester bonds. Pairs of consecutive non-C residues are copied much less efficiently. Limited synthesis of CA and AC sequences on templates containing TG and GT sequences was observed along with some synthesis of the AA sequences on templates containing TT sequences. The other dimer sequences investigated, AA, AG, GA, TA, and AT, could not be copied. If A is absent from the reaction mixture, misincorporation of G residues is a significant reaction on templates containing an isolated T residue or two consecutive T residues. However, if both A and G are present, A is incorporated to a much greater extent than G. We believe that wobble-pairing between T and G is responsible for misincorporation when only G is present.

NASA Discipline Number 52-20↗
DOE OSTI2020

Materials Data on RbNb4Ag(PS10)2 by Materials Project

RbNb4Ag(PS10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.62 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.64 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.65 Å. Ag1+ is bonded in a distorted linear geometry to four S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.10 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the fifth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Nb5+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the eleventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the twelfth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the thirteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Ag1+ and one P5+ atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, one Ag1+, and one P5+ atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the nineteenth S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Nb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9U4(Ag5S12)2 by Materials Project

Ba9Ag10U4S24 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.40–3.54 Å. There are three inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six S2- atoms to form US6 octahedra that share a cornercorner with one AgS4 trigonal pyramid and edges with four equivalent AgS4 tetrahedra. There are a spread of U–S bond distances ranging from 2.58–2.78 Å. In the second U5+ site, U5+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 trigonal pyramid. There are a spread of U–S bond distances ranging from 2.61–2.65 Å. In the third U5+ site, U5+ is bonded to six S2- atoms to form US6 octahedra that share corners with four equivalent AgS4 tetrahedra. There are a spread of U–S bond distances ranging from 2.56–2.64 Å. There are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, a cornercorner with one AgS4 trigonal pyramid, and edges with two equivalent US6 octahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent US6 octahedra, a cornercorner with one AgS4 trigonal pyramid, and an edgeedge with one US6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ag–S bond distances ranging from 2.57–2.63 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.40 Å) and two longer (2.45 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with two equivalent US6 octahedra, corners with six AgS4 tetrahedra, and an edgeedge with one US6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.63 Å) and two longer (2.79 Å) Ag–S bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.57 Å) and two longer (2.90 Å) Ag–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one U5+ atom to form distorted SBa4U square pyramids that share corners with two equivalent SBa5U octahedra, a cornercorner with one SBa4U square pyramid, edges with eight SBa2UAg3 octahedra, and edges with two equivalent SBa2UAg2 square pyramids. The corner-sharing octahedral tilt angles are 44°. In the second S2- site, S2- is bonded to two equivalent Ba2+, one U5+, and three Ag1+ atoms to form SBa2UAg3 octahedra that share corners with ten SBa2UAg3 octahedra and edges with three SBa2UAg2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the third S2- site, S2- is bonded to five Ba2+ and one U5+ atom to form distorted SBa5U octahedra that share corners with four equivalent SBa2UAg3 octahedra, corners with eight SBa4U square pyramids, and faces with four equivalent SBa4UAg octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one U5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, one U5+, and two Ag1+ atoms. In the sixth S2- site, S2- is bonded to four Ba2+, one U5+, and one Ag1+ atom to form distorted SBa4UAg octahedra that share corners with seven SBa4UAg octahedra, a cornercorner with one SBa2UAg2 square pyramid, an edgeedge with one SBa2UAg3 octahedra, edges with three SBa4U square pyramids, and faces with three SBa5U octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one U5+, and one Ag1+ atom. In the eighth S2- site, S2- is bonded to two equivalent Ba2+, one U5+, and two Ag1+ atoms to form distorted SBa2UAg2 square pyramids that share corners with five SBa4UAg octahedra, edges with five SBa4UAg octahedra, and edges with three SBa4U square pyramids. The corner-sharing octahedra tilt angles range from 7–51°. In the ninth S2- site, S2- is bonded to two equivalent Ba2+, one U5+, and three Ag1+ atoms to form distorted SBa2UAg3 octahedra that share corners with eight SBa2UAg3 octahedra, edges with two equivalent SBa2UAg3 octahedra, and an edgeedge with one SBa4U square pyramid. The corner-sharing octahedra tilt angles range from 3–52°. In the tenth S2- site, S2- is bonded to two equivalent Ba2+, one U5+, and three Ag1+ atoms to form distorted SBa2UAg3 octahedra that share corners with two equivalent SBa4UAg octahedra, a cornercorner with one SBa2UAg2 square pyramid, edges with five SBa4UAg octahedra, and edges with three SBa4U square pyramids. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2AgSbO6 by Materials Project

Mg2AgSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.62 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ag–O bond distances ranging from 2.04–2.63 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Ag3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mg2+, one Ag3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ag2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ag3+ atoms to form distorted OMg2Ag2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ag2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAgPO4 by Materials Project

AgCuPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.87 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Alkali element (Li, Na, K, and Rb) doping of Cu 2 BaGe 1– x Sn x Se 4 films

Cu 2 BaGe 1–x Sn x Se 4 (CBGTSe) represents an exemplary system within the I 2 –II–IV–X 4 (I = Ag, Cu; II = Sr, Ba; IV = Ge, Sn; X = S, Se) family, which has been introduced to target suppressing the formation of anti-site defects and associated defect clusters within the analogous kesterite Cu 2 ZnSn(S,Se) 4 . Previous studies on CBGTSe films showed relatively low hole carrier densities (<10 13 cm –3 ), which may limit their corresponding application as active layers within photovoltaic, thermoelectric, and optoelectronic devices. In the current study, we explore the incorporation of alkali elements (Li, Na, K, and Rb) into CBGTSe films as prospective dopants to address the low hole carrier density and to allow for property tunability. First, incorporation of Na-, K-, and Rb-dopants noticeably increases the average grain sizes for CBGTSe films, while the Li-dopant has relatively limited impact. In addition, the alkali-dopants lead to a 1 to 3 orders of magnitude increase in hole carrier density (up to 10 15 cm –3 is achieved using K doping, corresponding to the alkali element yielding the highest doping efficiency). Here, the alkali-doped films show slightly lower minority carrier lifetimes and carrier mobility values than the non-doped samples, and these values are found to follow an approximate universal dependence with carrier density (also considering data derived from other previously explored vacuum-deposited I 2 –II–IV–X 4 chalcogenide films). As alkali-doping can significantly increase carrier densities, alkali elements can be considered useful p-type dopants for CBGTSe, as well as prospectively for other analogous I 2 –II–IV–X 4 systems.

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

Materials Data on VAgHgO4 by Materials Project

VAgHgO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.64 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ag1+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Ag1+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two equivalent Ag1+, and two Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Ag1+, and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AgO2 by Materials Project

Rb3AgO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Ag1+ and four O2- atoms. The Rb–Ag bond length is 3.38 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.24 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.11 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.34 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.16 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.88 Å) and one longer (3.00 Å) Rb–O bond lengths. In the twelfth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ag1+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Mineralogic variations in fluvial sediments contaminated by mine tailings as determined from AVIRIS data, Coeur D'Alene River Valley, Idaho

The success of imaging spectrometry in mineralogic mapping of natural terrains indicates that the technology can also be used to assess the environmental impact of human activities in certain instances. Specifically, this paper describes an investigation into the use of data from the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) for mapping the spread of, and assessing changes in, the mineralogic character of tailings from a major silver and base metal mining district. The area under investigation is the Coeur d'Alene River Valley in northern Idaho. Mining has been going on in and around the towns of Kellogg and Wallace, Idaho since the 1880's. In the Kellogg-Smelterville Flats area, west of Kellogg, mine tailings were piled alongside the South Fork of the Coeur d'Alene River. Until the construction of tailings ponds in 1968 much of these waste materials were washed directly into the South Fork. The Kellogg-Smelterville area was declared an Environmental Protection Agency (EPA) Superfund site in 1983 and remediation efforts are currently underway. Recent studies have demonstrated that sediments in the Coeur d'Alene River and in the northern part of Lake Coeur d'Alene, into which the river flows, are highly enriched in Ag, Cu, Pb, Zn, Cd, Hg, As, and Sb. These trace metals have become aggregated in iron oxide and oxyhydroxide minerals and/or mineraloids. Reflectance spectra of iron-rich tailing materials are shown. Also shown are spectra of hematite and goethite. The broad bandwidth and long band center (near 1 micron) of the Fe(3+) crystal-field band of the iron-rich sediment samples combined with the lack of features on the Fe(3+) -O(2-) charge transfer absorption edge indicates that the ferric oxide and/or oxyhydroxide in these sediments is poorly crystalline to amorphous in character. Similar features are seen in poorly crystalline basaltic weathering products (e.g., palagonites). The problem of mapping and analyzing the downriver occurrences of iron rich tailings in the Coeur d'Alene (CDA) River Valley using remotely sensed data is complicated by the full vegetation cover present in the area. Because exposures of rock and soil were sparse, the data processing techniques used in this study were sensitive to detecting materials at subpixel scales. The methods used included spectral mixture analysis and a constrained energy minimization technique.

Farrand, W. H.↗
NASA NTRS2012

NARloy-Z-Carbon Nanotube Composites

Motivation: (1) NARloy-Z (Cu-3%Ag-0.5%Zr) is the state of the art, high thermal conductivity structural alloy used for making liquid rocket engine main combustion chamber liner. It has a Thermal conductivity approx 80% of pure copper. (2) Improving the thermal conductivity of NARloy-Z will help to improve the heat transfer efficiency of combustion chamber. (3)Will also help to reduce the propulsion system mass and increase performance. It will also increases thrust to weight ratio. (4) Improving heat transfer helps to design and build better thermal management systems for nuclear propulsion and other applications. Can Carbon nanotubes (CNT) help to improve the thermal conductivity (TC)of NARloy-Z? (1)CNT's have TC of approx 20X that of copper (2) 5vol% CNT could potentially double the TC of NARloy-Z if properly aligned (3) Improvement will be less if CNT s are randomly distributed, provided there is a good thermal bond between CNT and matrix. Prior research has shown poor results (1) No TC improvement in the copper-CNT composite reported (2)Reported values are typically lower (3) Attributed to high contact thermal resistance between CNT and Cu matrix (4)Results suggest that a bonding material between CNT and copper matrix is required to lower the contact thermal resistance It is hypothesized that Zr in NARloy-Z could act as a bonding agent to lower the contact thermal resistance between CNT and matrix.

Bhat, Biliyar N.↗
DOE OSTI2023

Scaling comb-driven resonator-based DWDM silicon photonic links to multi-Tb/s in the multi-FSR regime

The use of chip-based micro-resonator Kerr frequency combs in conjunction with dense wavelength-division multiplexing (DWDM) enables massively parallel intensity-modulated direct-detection data transmission with low energy consumption. Resonator-based modulators and filters used in such systems can limit the number of usable wavelength channels due to practical constraints on the maximum achievable free spectral range (FSR). In this work, we introduce the design of multi-Tb/s comb-driven resonator-based silicon photonic links by leveraging the multi-FSR regime. We demonstrate the viability of the link architecture with yield estimates that are supported by extensive wafer-scale measurements of 704 micro-resonators fabricated in a commercial complementary metal–oxide–semiconductor foundry. We show that a 2.80 Tb/s link is realizable with a ≥6 σ yield (∼99.999%), and that aggregate bandwidths of 3.76 Tb/s and 4.72 Tb/s are possible if yield targets are relaxed (3 σ and 1 σ , respectively). All designs represent a 1.94−3.28× boost to aggregate link bandwidth while maintaining BER≤10 −10 performance, with a theoretical bandwidth of 10.51 Tb/s being possible for sufficiently robust resonators. We use high-speed BER measurements to inform co-optimization of data rate and aggressor spacing ( λ ag ), limiting any additional loss-based power penalties to off-resonance insertion loss (IL) and routing loss. This work demonstrates that, through the multi-FSR regime, there is a clear path toward Kerr comb-driven ultra-broadband, high bandwidth silicon photonic links that can support next-generation data centers and high-performance computers.

James, Aneek (ORCID:0000000262527807)↗
NASA NTRS1981

Thermal stability of GaAs heteroface solar cells with differing contact materials

GaAlAs/GaAs heteroface solar cells used in space offer advantages of higher operating temperatures and recovery from radiation damage using thermal annealing. Elevated temperature experiments were conducted to evaluate the electrical stability of cells with different contact materials. These experiments indicate that for operation of GaAs heteroface solar cells at elevated temperatures, front contact metals must be carefully chosen. The short circuit current varied by only about 3% for cells with Pd/Ag contacts that were heated to 240 C for a total of 500 hours. However, a total decrease in the open circuit voltage of about 20% was observed for these cells. After heating cells to 400 C, large changes in open circuit voltage were observed for cells with Pd/Ag, Pd/Au, Pd, Ag, and Ti contacts; however, preliminary results indicate more stable open circuit voltages for cells with Au, Cr, Zn, and Cr/Au contacts.

Friesen, W. J.↗