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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2Si(AgSe3)2 by Materials Project

Ag2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.68 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Interaction of Au, Ag, and Bi ions with Ba2YCu3O(7-y) - Implications for superconductor applications

Results are presented on the reactions of Au, Ag, and Bi ions with Ba2YCu3O(7-y) oxides and on the properties of the resultant materials. The results indicate that Au(3+) structural chemistry makes gold an excellent candidate for multiphase structures of the Ba2Y(Cu/1-x/Au/x/)3O(7-y)-type substituted superconductors. Silver is structurally and chemically compatible with the perovskite structure, but when it forms a second phase, it does so without the destruction of the superconducting phase, making silver a useful metal for metal/ceramic applications. On the other hand, bismuth was shown to degrade Tc phase or to form other phases, indicating that it may not be useful in applications with rare-earth-based superconductors.

Hepp, A. F.↗
DOE OSTI2020

Materials Data on In2Ag2GeSe6 by Materials Project

Ag2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.58 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAgP2O7 by Materials Project

VAgP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V3+, two equivalent Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2FeAgO7 by Materials Project

V2FeAgO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–3.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, two equivalent Fe3+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Fe3+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one Fe3+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2GePbS4 by Materials Project

Ag2PbGeS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.07 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.60 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.24–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ag1+, two equivalent Pb2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al10Si14(AgO16)3 by Materials Project

Na7Al10Si14(AgO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.40 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.77 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.76 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.56 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.60 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.49 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.56 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.48 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.85 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.82 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.78 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na and two Al atoms. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Na and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Al atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AgTe2 by Materials Project

AgTl3Te2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to four Tl1+ and four Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.32–3.68 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.09 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and four Te2- atoms. There are one shorter (3.70 Å) and one longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.32–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+, three Tl1+, and five Te2- atoms. The Tl–Tl bond length is 3.76 Å. There are a spread of Tl–Te bond distances ranging from 3.35–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Tl1+, and five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.29–3.83 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to one Ag1+ and seven Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Ag1+ and seven Tl1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2015

Attitude Ground System (AGS) for the Magnetospheric Multi-Scale (MMS) Mission

MMS Overview Recall from Conrads presentation earlier today MMS launch: March 13, 2015 on an Atlas V from Space Launch Complex 40, Cape Canaveral, Florida MMS Observatory Separation: five minute intervals spinning at 3 rpm approximately 1.5 hours after launch MMS Science Goals: study magnetospheric plasma physics and understand the processes that cause power grids, communication disruptions and Aurora formation Mission: 4 identical spacecraft in tetrahedral formation with variable size1.2 x 12 RE in Phase 1, with apogee on dayside to observe bow shock1.2 x 25 RE in Phase 2, with apogee on night side to observe magneto tail Challenges Tight attitude control box, orbit and formation maintenance requirements Maneuvers on thrusters every two weeks Delta-H Spin axis direction and spin rate maintenance Delta-V Orbit and Formation maintenance Mission phase transitions AGS support Smart targeting prediction of Spin-Axis attitude in the presence of environmental torques to stay within the science attitude Determination of the spacecraft attitude and spin rate (sensitive to knowledge of inertia tensor)Calibrations to improve attitude determination results and improve orbit maneuvers Mass properties (Center of Mass, and inertia tensor for nutation and coning) Accelerometer bias (sensitive to the accuracy of the rate estimates) Sensor alignments.

Estimation and Calibration Support↗
NASA NTRS1980

On the chemical composition of L-chondrites

Radiochemical neutron activation analysis of Ag, As, Au, Bi, Co, Cs, Ga, In, Rb, Sb, Te, Tl, and Zn and major element data in 14 L4-6 and 3 LL5 chondrites indicates that the L group is unusually variable and may represent at least 2 subgroups differing in formation history. Chemical trends in the S/Fe rich subgroup support textural evidence indicating late loss of a shock formed Fe-Ni-S melt; the S/Fe poor subgroup seemingly reflects nebular fractionation only. Highly mobile In and Zn apparently reflect shock induced loss from L chondrites. However, contrasting chemical trends in several L chondrite sample sets indicate that these meteorites constitute a more irregular sampling of, or more heterogeneous parent material than do carbonaceous or enstatite chondrites. Data for 15 chondrites suggest higher formation temperatures and/or degrees of shock than for LL5 chondrites.

Neal, C. W.↗
NASA NTRS1981

Chemical studies of L-chondrites. I - A study of possible chemical sub-groups

Radiochemical neutron activation analysis of Ag, As, Au, Bi, Co, Cs, Ga, In, Rb, Sb, Te, Tl and Zn and major element data in 14 L4-6 and 3 LL5 chondrites indicates that the L-group is unusually variable and may represent at least 2 sub-groups differing in formation history. Chemical trends in the S/Fe-rich sub-group support textural evidence indicating late loss of a shock-formed Fe-Ni-S melt; the S/Fe-poor sub-group seemingly reflects nebular fractionation only. Highly mobile In and Zn apparently reflect shock-induced loss from L-chondrites. Data for L5 chondrites suggest higher formation temperatures and/or degrees of shock than for LL5 chondrites.

Neal, C. W.↗
DOE OSTI2020

Materials Data on AgPb2Cl3OF by Materials Project

AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ag2+ is bonded to six Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ag–Cl bond distances ranging from 2.71–2.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.34 Å. The Pb–Cl bond length is 3.19 Å. Both Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two equivalent O2-, one Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.31 Å. The Pb–Cl bond length is 3.16 Å. The Pb–F bond length is 2.59 Å. O2- is bonded in a 4-coordinate geometry to three Pb2+ and one F1- atom. The O–F bond length is 2.81 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ag2+ atoms. F1- is bonded in a 4-coordinate geometry to three Pb2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAg2P2O9 by Materials Project

MgAg2P2O9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four AgO6 octahedra, corners with two equivalent AgO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mg–O bond distances ranging from 2.14–2.38 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six AgO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mg–O bond distances ranging from 2.16–2.37 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four AgO6 octahedra, corners with two equivalent AgO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mg–O bond distances ranging from 2.15–2.38 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six AgO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mg–O bond distances ranging from 2.16–2.37 Å. There are six inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ag–O bond distances ranging from 2.03–2.27 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ag–O bond distances ranging from 2.03–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.26 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.25 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AgO6 pentagonal pyramid, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Ag–O bond distances ranging from 2.04–2.66 Å. In the sixth Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two MgO6 octahedra, corners with two AgO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Ag–O bond distances ranging from 2.04–2.65 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO6 octahedra, corners with two equivalent AgO6 pentagonal pyramids, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AgO6 octahedra, a cornercorner with one AgO6 pentagonal pyramid, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AgO6 octahedra and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five AgO6 octahedra and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, and an edgeedge with one AgO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra, corners with four MgO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ag3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ag3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ag3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Ag3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F5 by Materials Project

LiAg2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.89 Å) and two longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.62 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are sixteen inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.04 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.28 Å. In the third Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.73 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Ag–F bond lengths. In the fifth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.55 Å. In the sixth Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.58 Å. In the seventh Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.15 Å. In the eighth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the ninth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the tenth Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.01–2.17 Å. In the eleventh Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.59 Å. In the twelfth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.56 Å. In the thirteenth Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.20 Å) and two longer (2.31 Å) Ag–F bond lengths. In the fourteenth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.04–2.77 Å. In the fifteenth Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.73 Å. In the sixteenth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.05 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the nineteenth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ag2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag2+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Mo10O33 by Materials Project

Ag6Mo10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.30 Å. In the second Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.51 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.45 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.71 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded to three Mo6+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing OAgMo3 tetrahedra. In the sixth O2- site, O2- is bonded to three Mo6+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing OAgMo3 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a square co-planar geometry to four Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ and one Ag1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Corrosion of novel reactive silver ink and commercial silver-based metallizations in diluted acetic acid

Silver-based metallizations in photovoltaic modules are susceptible to corrosion by acetic acid generated in ethylene vinyl acetate encapsulated modules, resulting in power losses over time. Here, three silver-based metallizations are exposed to diluted acetic acid, in concentrations representative of that found in field-exposed modules. Compositional, morphological, and structural changes of the metallizations are studied over 3000 h of exposure to diluted acetic acid using Raman spectroscopy mapping, X-ray diffraction, and scanning electron microscopy. The three metallizations studied are: 1) a commercial high-temperature fire-through Ag paste, commonly used for Si diffused junction solar cells; 2) a commercial low-temperature paste normally used for silicon heterojunction cells; and 3) a novel low-temperature reactive silver ink shown to be suitable for photovoltaic applications. We find distinct corrosion rates for the high-temperature silver paste and reactive silver ink in the presence of diluted acetic acid. However, the low-temperature silver paste appears to be more corrosion resistant, likely due to a polymer layer that protects the silver particles.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electron Microscopic Examination of an Irradiated TRISO Coated Particle of AGR-2 Experiment: AGR2-222-RS019

The transmission electron microscopic (TEM) examination of an irradiated tristructural isotropic (TRISO) coated particle from advanced gas reactor (AGR) 2 fuel Compact 2-2-2 is presented in this report. Compact 2-2-2 refers to the compact in Capsule 2 at Level 2 of Stack 2. The examination on AGR2 222 RS019 is focused on the interface between the silicon carbide (SiC) to inner pyrolytic carbon (IPyC) layer, central part of SiC, and the interface between SiC and outer pyrolytic carbon layer. The SiC grain boundary distribution and associated fission product precipitates were characterized by scanning transmission electron microscopy (STEM) energy dispersive spectroscopy (EDS), and precession electron diffraction (PED) in the transmission electron microscope. Two separate locations on SiC layer were selected for on the basis of the intact of the buffer layer in the irradiated TRISO particle. The key observation in this particle is that the compositional nature of grain boundary precipitates is more complex near IPyC/SiC layer where Pd, Pd-Ag, Pd-U containing precipitates can be observed. However, the compositions of precipitate towards outer most region of SiC mainly contain Pd. Ag has been observed in the IPyC/SiC layer in one of the two locations. Comparison of the results to previously irradiated and analyzed, Variant 3, safety tested AGR-1 TRISO particles (AGR1-433-001 and AGR1 222-RS004) showed the grain boundary distributions have some noticeable differences. The differences in coincident site lattice grain boundary and misorientation angles are possibly inherent to the fabrication process. Neutron irradiation induced void distribution has been found to be nonuniform. A high concentration of smaller voids is found at stacking faults compared to those in the SiC matrix. Larger void sizes are observed in the SiC location that is near to the broken buffer layer. This void size variation with integrity of buffer layer can potentially affect the fission product retention. However, the average void size continuously decreases along the radius of SiC in both locations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

K–Co–Mo–S x chalcogel: high-capacity removal of Pb 2+ and Ag + and the underlying mechanisms

Chalcogenide-based aerogels, known as chalcogels, represent a novel class of nanoparticle-based porous amorphous materials characterized by high surface polarizability and Lewis base properties, exhibiting promising applications in clean energy and separation science. This work presents a K–Co–Mo–S x (KCMS) chalcogel as a highly efficient sorbent for heavy metal ions and details its sorption mechanisms. Its incoherent structure comprises Mo 2 V (S 2 ) 6 and Mo 3 IV S(S 6 ) 2 anion-like clusters with four- and six-coordinated Co–S polyhedra, forming a Co–Mo–S covalent network that hosts K + ions through electrostatic attraction. The interactions of KCMS with heavy metal ions, particularly Pb 2+ and Ag + , reveal that KCMS is exceptionally effective in removing these ions from ppm concentrations down to trace levels (≤5 ppb). KCMS rapidly removes Ag + (≈81.7%) and Pb 2+ (≈99.5%) within five minutes, achieving >99.9% removal within an hour, with a distribution constant K d ≥10 8 mL g -1 . KCMS exhibits an impressive removal capacity of 1378 mg g -1 for Ag + and 1146 mg g -1 for Pb 2+ , establishing it as one of the most effective materials known to date for heavy metal removal. This material is also effective for the removal of Ag + and Pb 2+ along with Hg 2+ , Ni 2+ , Cu 2+ , and Cd 2+ from various water sources even in the presence of highly concentrated and chemically diverse cations, anions, and organic species. Analysis of the post-interacted KCMS by synchrotron X-ray pair distribution function (PDF), X-ray photoelectron spectroscopy (XPS) and energy dispersive X-ray spectroscopy (EDS) revealed that the sorption of Pb 2+ , Ag + , and Hg 2+ mainly occurs by the exchange of K + and Co 2+ . Despite being amorphous, this material exhibits unprecedented ion-exchange mechanisms both for the ionically and covalently bound K + and Co 2+ , respectively. In conclusion, this discovery advances our knowledge of amorphous gels and guides material synthesis principles for the highly selective and efficient removal of heavy metal ions from water.

54 ENVIRONMENTAL SCIENCES↗