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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAg(CO2)2 by Materials Project

LiAg(CO2)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.80 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ag1+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF5 by Materials Project

Li2AgF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.42–2.03 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.38 Å) and two longer (2.02 Å) Ag–F bond length. In the second Ag3+ site, Ag3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (1.82 Å) and two longer (2.19 Å) Ag–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTa5Ag2O15 by Materials Project

TmTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share faces with two equivalent TmO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.55 Å) and eight longer (2.64 Å) Tm–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.69–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AgC3(SN)3 by Materials Project

Rb2AgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five N3- and two S2- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.21 Å. There are one shorter (3.70 Å) and one longer (3.81 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four N3- and three S2- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.18 Å. There are a spread of Rb–S bond distances ranging from 3.54–3.96 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.70 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Organic Iodide Sorption from Dilute Gas Streams

Reprocessing used nuclear fuel releases volatile radionuclides, including 129 iodine (I), into the off-gas of a processing plant. Volatile radioiodine could be present in several forms, depending on the chemistry of the process used and the off-gas stream. Inorganic I 2 is expected to be the predominant I species in the dissolver off-gas (DOG), with minor organic iodides present. The bulk of the I is expected to volatilize into the DOG in parts-per-million-level (ppm) concentrations. In contrast, in the vessel off-gas (VOG), most of the volatile I is expected to be found as organic iodides, such as CH 3 I, C 4 H 9 I, and C 12 H 25 I. These species are expected to be present in parts-per-billion-level (ppb) concentrations but require abatement, even at low expected concentrations, to meet regulatory emissions limits in the United States. Historically, studies of I abatement by Ag-functionalized sorbents have focused on inorganic I in the DOG, but in the last few years, more research attention has been given to organic iodides, especially longer chain species, such as C 4 H 9 I, and C 12 H 25 I. This report has three main goals: (1) to present new data generated at Oak Ridge National Laboratory (ORNL) in FY21 on the sorption behavior of organic iodides on AgZ, (2) to summarize and synthesize organic iodide data produced by ORNL and Idaho National Laboratory (INL) over the last 4 years to answer questions on organic iodides behavior outlined in the 2018 joint test plan (Jubin et al. 2018), and (3) to propose a VOG abatement system design that can provide the capture efficiencies required to meet I emission limits. The 2021 ORNL experimental campaign tested the effects of organic iodide speciation and concentration in the off-gas, superficial velocity of the off-gas, and effects of aging on AgZ sorbent capacity. These studies found that the sorption rate of organic iodides by AgZ depends on the hydrocarbon chain length and the concentration in the off-gas. Higher molecular weight organic iodides adsorb to AgZ more slowly than I. At a concentration of 50 ppm concentration in the off-gas, CH 3 I loads 8% slower, C 4 H 9 I loads 20% slower, and C 12 H 25 I loads 40% slower than I. The lowest concentration loading rates calculated were in 5 ppm organic iodide gas streams in which AgZ gained on average 0.14 mg I/g sorbent/hour in the bench scale test system. Thus, longer sorbent beds might be needed to accommodate slower loading rates onto AgZ in lower concentration gas streams. Although sorption rate varies as a function of hydrocarbon chain length, the saturation concentration of the sorbent for these I-bearing species does not vary. Aging AgZ in a humid air stream for 9 months drops the overall sorbent capacity by ~35% for CH 3 I, ~50% for C 4 H 9 I, and ~40% for C 12 H 25 I. This results in a saturation capacity between 35 and 70 mg I/g sorbent for the aged AgZ. In conjunction with recent data produced by INL, these data are used to estimate the mass transfer zone (MTZ) and decontamination factor (DF) for sorbent beds of AgZ. Sorption tests performed with iodide gas concentrations of about 1 ppm and higher at a superficial gas velocity of 10 m/min, indicate that MTZ depths for these conditions tend to range between about 8-20 cm. Tests performed at lower concentrations between 50-90 ppb and at gas superficial velocities of 1, 10, and 20 m/min indicate that the MTZ depth increases with increasing superficial gas velocity. The 20 m/min test indicates that the MTZ for those conditions was at least 22 cm, and doubling the superficial gas velocity from 10 to 20 m/min could roughly double or triple the MTZ depth. Doubling and tripling the bounding MTZ depth of 20 cm for the body of MTZ estimates made at with 10 m/min superficial velocity would extend the MTZ for a superficial velocity of 20 m/min to 40-60 cm. This bounding limit applies to all of the organic iodides that have been tested. These results also indicate that the sorption rate-limiting step is not sensitive to the superficial gas velocity; otherwise the MTZ depth would not have increased approximately in proportion to the increase in the gas superficial velocity. This further suggests that the rate limiting step is not associated with mass transfer of the sorbate to the sorbent surface, or mass transfer of the reaction byproducts from the sorbent surface, but is associated with sorption or chemical reactions on the sorbent surface or in sorbent pores. Deep bed testing at INL has established DFs of >2,000 for I, CH 3 I, and C 4 H 9 I under a range of conditions (Soelberg et al. 2021, Bruffey et al. 2019). DF does not seem to be affected by the concentration of the organic iodide in the gas stream over the range of 1 to 50 ppm. Thus, if the MTZ is accommodated in sorbent bed design for the DOG and VOG, then regulatory DFs will be met. To meet the third objective outlined in this report, these experimental data were used to update an engineering evaluation of the VOG first completed in 2016. The updated VOG design can be found in an accompanying document (Welty et al., 2021; INL- LTD-21-64587). This report finds that the VOG will decrease in both size and complexity, relative to previous designs, and will still meet regulatory requirements for all iodine forms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Rb3Ta2AgSe12 by Materials Project

Rb3Ta2AgSe12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.33- atoms to form distorted TaSe7 pentagonal bipyramids that share an edgeedge with one AgSe4 trigonal pyramid. There are a spread of Ta–Se bond distances ranging from 2.47–2.86 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.45–2.96 Å. Ag3+ is bonded to four Se+1.33- atoms to form distorted AgSe4 trigonal pyramids that share an edgeedge with one TaSe7 pentagonal bipyramid. There are a spread of Ag–Se bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one Ag3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Se–Se bond lengths. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to four Rb1+, one Ta5+, and one Ag3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and one Se+1.33- atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ta5+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and two Se+1.33- atoms. The Se–Se bond length is 2.86 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. In the tenth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one Se+1.33- atom. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Rb1+, two Ta5+, and one Se+1.33- atom. In the twelfth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Natural aging and reversion behavior of Al-Cu-Li-Ag-Mg alloy Weldalite (tm) 049

This study was initiated to understand the natural aging and reversion behavior of Weldalite (trademark) 049 in tempers without cold work. Of particular interest are: (1) the microstructural basis for the high strength in the T4 condition; (2) an explanation of the reversion phenomenon; and (3) the effect of re-aging at room temperature after a reversion treatment. Mechanical properties were measured and transmission electron microscopy (TEM) analysis performed at various stages of microstructural development during aging, reversion, and subsequent re-aging.

Gayle, Frank W.↗
DOE OSTI2024

Pelletization with Spark Plasma Sintering and Characterization of Metal Iodides: An Assessment of Long-Term Radioiodine Immobilization Options

Four promising iodine “getter” materials (Ag, Cu, Bi, and Sn) for radioiodine capture were assessed in their pure metal-iodide (MI x ) pelletized forms to compare relative chemical durabilities. To study chemical durability, commercial MI x compounds of AgI, BiI 3 , BiOI, CuI, and SnI 4 were converted to dense monolithic pellets using spark plasma sintering. Semidynamic leach testing in the form of modified ASTM C1308 tests was then performed on the pellets in two different forms including unmounted (as-pressed) specimens (i.e., “U”) and epoxy-mounted specimens (i.e., “M”) with polished surfaces. The chemical durability results and sample characterizations showed that three of the five MI x compounds tested (i.e., AgI, CuI, and BiOI) displayed moderate to high leach resistances. Further, the remaining two MI x compounds (i.e., BiI 3 and SnI 4 ), which are both desirable iodine waste forms due to their high iodine loading capacities, readily decomposed during leach testing, indicated by crystallographic changes in the specimens as well as large amounts of iodine detected in the leachate solutions. The instabilities of BiI 3 and SnI 4 raise uncertainties for using the base metals/cations (i.e., Bi 0 /Bi 3+ and Sn 0 /Sn 4+ , respectively) as viable getters for radioiodine capture due to likely poor waste form chemical durabilities after capture and consolidation into waste forms.

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

Materials Data on AgBrO4 by Materials Project

AgO4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with two equivalent AgO7 pentagonal bipyramids, corners with seven equivalent BrO4 tetrahedra, and edges with two equivalent AgO7 pentagonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.41–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.65 Å. Br5+ is bonded to four O2- atoms to form BrO4 tetrahedra that share corners with seven equivalent AgO7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF5 by Materials Project

Li2AgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.36 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–F bond distances ranging from 1.97–2.64 Å. In the second Ag3+ site, Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–F bond distances ranging from 1.96–2.47 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAg3(AsO4)3 by Materials Project

UAg3(AsO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.64 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.67 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.24 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.81 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, two Ag1+, and one As5+ atom. In the twentieth O2- site, O2- is bonded to three Ag1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Ag1+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAgPO5 by Materials Project

TiAgPO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.75–2.29 Å. There are two inequivalent Ag1+ sites. In the first 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 2.35–3.15 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.72 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, two Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAgAsO5 by Materials Project

MgAgAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.08 Å. Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.01–2.61 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Ag3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and a cornercorner with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent AgF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–74°. There are a spread of Li–F bond distances ranging from 1.91–2.19 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 1.93–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.24 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, a cornercorner with one LiF4 tetrahedra, and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ag–F bond distances ranging from 2.09–2.55 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 2.13–2.15 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 2.09–2.60 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form a mixture of edge and corner-sharing FLi3Ag tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Ag2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag2+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag2+ atom. In the twelfth F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form corner-sharing FLi3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi(WO4)2 by Materials Project

AgBi(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.03 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two W6+, one Ag1+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+, one Ag1+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS1977

The benefits of improved technologies in agricultural aviation

The results are present for a study of the economic benefits attributed to a variety of potential technological improvements in agricultural aviation. Part 1 gives a general description of the ag-air industry and discusses the information used in the data base to estimate the potential benefits from technological improvements. Part 2 presents the benefit estimates and provides a quantitative basis for the estimates in each area study. Part 3 is a bibliography of references relating to this study.

Lietzke, K.↗
DOE OSTI2020

Materials Data on AgTeO3 by Materials Project

AgTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.97 Å. In the second Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.62 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ag2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAg2AsO6 by Materials Project

VAg2AsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.28 Å. There are two inequivalent Ag1+ sites. In the first 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 2.24–2.98 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.15 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+, two Ag1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗