Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “U(SO4)2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U(SO4)2 by Materials Project

U(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH6C2(SO4)2 by Materials Project

U2CH3(SO4)4(CH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve methane molecules and two U2CH3(SO4)4 sheets oriented in the (0, 0, 1) direction. In each U2CH3(SO4)4 sheet, 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 a cornercorner with one SCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.46 Å. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.76 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.50 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+ and three O2- atoms to form distorted SCO3 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Organic sulfur fluxes and geomorphic control of sulfur isotope ratios in rivers

Pyrite oxidation plays a critical role in the relationship between weathering and climate, and its impact on the global carbon cycle has previously been constrained through inversion models utilizing observations of river sulfate ($SO^{2–}_{4}$) and its 34 S/ 32 S isotope ratio (δ 34 S SO4 ). However, measurements from some rivers have suggested that SSO4 can be substantially impacted by processes such as microbial sulfate reduction and/or sulfur assimilation and cycling, rather than simply reflecting a weighted mixture of lithologic sulfur sources. To study the prevalence and controls on $SO^{2–}_{4}$ transformations, in this study we measured dissolved major element concentrations and δ 34 S SO4 in river water samples from throughout western Iceland. Our analyses focused on samples from a small catchment hosting the Efri Haukadalsá river, a system with relatively uniform and isotopically constrained basaltic bedrock. We also measured sediment δ 34 S and sulfur speciation using sulfur K-edge X-ray absorption spectroscopy on sediment and vegetation samples from this catchment. Values of dissolved δ 34 S SO4 in the Efri Haukadalsá ranged from 2.5‰ to 23.7‰ and had a linear relationship with Cl – /$SO^{2–}_{4}$ ratios, indicating that $SO^{2–}_{4}$ predominantly derived from basalt weathering and meteoric precipitation. The lower δ 34 S SO4 values were found in fluvial valleys with V-shaped cross sections, while higher values of δ 34 S SO4 occurred in U-shaped, glacially eroded valleys with thick alluvial fills blanketing the valley floor. Spectroscopic observations identified organic sulfur phases in suspended river sediment, floodplain deposits, and vegetation. Mass balance calculations quantified the organic sulfur flux as less than 10% of $SO^{2–}_{4}$ export, and sediment δ 34 S values were comparable to river δ 34 S SO4 . We interpreted these isotopic and chemical patterns as reflecting differences in the availability of unweathered bedrock across the Efri Haukadalsá catchment, with V-shaped valleys having greater access to fresh sulfide-bearing minerals than alluviated U-shaped valleys; this interpretation is in contrast to one in which the elevated δ 34 S SO4 values reflect fractionation during sulfur transformations along alluvial reaches. These results validated the application of river inversion models for constraining weathering fluxes and affirmed that pyrite oxidation globally, even in the presence of river sulfur cycling, modulates the abundance of atmospheric carbon dioxide.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Part II: Predicting performance of $\mathrm{DOWEX 21K}$ resin for remediation of comingled contaminants in groundwater

The selectivity of ion exchange (IX) resins for aqueous contaminant removal can be impacted by changing concentrations of competing natural groundwater ions. In a two-part investigation, the Hanford Site 200 West Area pump-and-treat (P&T) facility in Washington State, USA is used as a case study to evaluate the performance of two IX resins for groundwater treatment: Purolite® A532E for pertechnetate (TcO 4 - ) removal, explored in Part I, and DOWEX 21K (DOWEX) for uranium (U) removal. In Part II, DOWEX selectivity for U, as uranyl carbonate species, and uptake kinetics is quantified in a series of laboratory-scale aqueous batch experiments containing Hanford-relevant concentrations of competing anions nitrate (NO 3 - ), sulfate (SO 4 2- ), chloride (Cl - ), and carbonate (CO 3 2- ), as well as co-mingled contaminant TcO 4 - . Here the results demonstrate that DOWEX trimethylammonium functional groups are highly selective for U carbonate species (85–100 % uptake) under all conditions investigated. Only NO 3 - concentrations of 100 mM were shown to decrease U removal, with the extent (85–99 %) depending on competing anion concentrations present in solution. However, at the highest NO 3 - concentrations reported for groundwaters treated at the P&T facility (25 mM), the effect on U uptake is minimal. The batch sorption results are modeled to obtain chloride normalized equilibrium exchange coefficients (K) for predicting DOWEX performance: K SO4--/Cl- = 2.0, K NO3-/Cl- = 5.0, K HCO3-/Cl- = 1.5, K TcO4-/Cl- = 2,000, and K U/Cl- = 50,000. These K values predict little effect of current and future influent chemistries on U removal by DOWEX, where both uranyl carbonate species and TcO 4 - are removed such that effluent concentrations meet groundwater treatment requirements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on UH12W3C2S2(N3O5)2 by Materials Project

UW3(SO5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight guanidinium molecules and two UW3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each UW3(SO5)2 sheet, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a linear geometry to two equivalent O2- atoms. Both W–O bond lengths are 2.23 Å. In the second W6+ site, W6+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.22 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Cu(SO11)2 by Materials Project

U2Cu(SO10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SO10)2 framework. In the U2Cu(SO10)2 framework, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted linear geometry to one U and one Cu atom. In the third O site, O is bonded in a water-like geometry to two equivalent U atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Cu3(SO17)2 by Materials Project

(U2CuSO13)2CuO4(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, one CuO4 cluster, and one U2CuSO13 framework. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the U2CuSO13 framework, there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Cu atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on US2O13 by Materials Project

UO5(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four UO5 ribbons oriented in the (1, 0, 0) direction. In each UO5 ribbon, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.80–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a linear geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Part I: Predicting performance of Purolite A532E resins for remediation of comingled contaminants in groundwater

Ion exchange (IX) resins are used in pump-and-treat (P&T) facilities to remove soluble groundwater contaminants. However, natural anions present at concentrations orders of magnitude higher than contaminants can compete for IX sites and impact resin lifecycles. Here, the Hanford Site’s 200 West Area P&T facility (Washington State, USA) was selected as a case study because it currently uses two IX resins: Purolite® A532E (A532E) to remove pertechnetate (TcO 4 - ) and DOWEX 21K (DOWEX) to remove uranium from groundwater. Nitrate (NO 3 - ), sulfate (SO 4 2- ), chloride (Cl - ), and carbonate (CO 3 2- ) anions have been identified to potentially compete for A532E and DOWEX IX sites. Hanford-relevant anion groundwater concentrations were used to design a series of laboratory-scale batch experiments to evaluate the impact of competing anions on resin performance and potential kinetic effects. These data are then modeled to obtain Cl--normalized equilibrium exchange coefficients (K) needed to predict IX resin performance. The work is presented in two parts, with IX performance evaluated for A532E in Part I and DOWEX in Part II. Part I results demonstrate that TcO 4 - uptake is not impacted by NO 3 - , SO 4 2- , Cl - , CO 3 2- (as HCO 3 - ) and U(VI) carbonate anions, with K TcO4-/Cl- > 4,000, likely due to the high selectivity of A532E trihexylammonium sites for the large, weakly hydrated TcO 4 - anion. Other anion K values were K NO3-/Cl- = 20, K SO4--/Cl- = 0.2, K HCO3-/Cl- = 0.09, K U/Cl- = 370–1000. These K values provide conservative parameters for predicting A532E performance, and demonstrate that, under these test conditions, A532E will remove TcO 4 - from current and future influent streams to meet groundwater treatment objectives.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on K2U(SO6)2 by Materials Project

K2U(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.40 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6H24C8S7(NO21)2 by Materials Project

U6(SO6)7(N(CH3)4)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one U6(SO6)7 framework. In the U6(SO6)7 framework, there are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.41 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eighth O site, O is bonded in a linear geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a single-bond geometry to one U atom. In the fourteenth O site, O is bonded in a distorted linear geometry to one U and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one U atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one U atom. In the twentieth O site, O is bonded in a single-bond geometry to one U atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Distinguishing Indigenous from Contaminating Microorganisms in Rock Samples from a Deep Au Mine in South Africa

The concentration and distribution of microbial biomass within deep subsurface rock strata is not well known To date, most analyses are from water samples and a few cores. Hand samples, block samples and cores from an actively mined Carbon Leader ore zone at 3.2 kilometers depth were collected for microbial analyses. The Carbon Leader was comprised of quartz, S-bearing aromatic hydrocarbons, Fe(III) oxyhydroxides, sulfides, uraninite, Au and minor amounts of sulfate. The porosity of the ore was 1% and the maximum pore throat diameter was less than 0.1 microns; whereas, the porosity of the adjacent quartzite was .02 to .9% with a maximum pore throat diameter of 0.9 microns. Rhodamine dye, fluorescent microspheres, microbial enrichments, autoradiography, phospholipid fatty acid (PLEA) and 16S rDNA analyses were performed on these rock samples and the mining water. The date indicate that the levels of solute contamination less than 0.01% for pared rock samples. Despite this low level of contamination, PLEA, microbial enrichment, DNA and tracer analyses and calculations indicate that most of the viable microorganisms in the Carbon Leader represent gram negative aerobic heterotrophs and ammonia oxidizers that are phylogenetically identical or closely related to service water microorganisms. These microbial contaminants probably infiltrated the low permeability rock through mining-induced microfractures. Geochemical data also detected drilling water in a fault zone approx. 1 meter behind the rock face encountered during coring. The mining induced macrofractures that are common at these great depths act as pathways for the drilling water borne microorganisms into the lower temperature zone that extends several meters into rock strata from the rock face. Combined PLEA and T- RFLP analyses of the service water and Carbon Leader samples indicate that the concentration of indigenous microorganisms was less than 10(exp 2) cells/gram. Such a low concentrations result from the submicron pore throat diameters. PLFA. SO4-35 autoradiography and tracer analyses indicate that the bounding quartzite contains thermophilic sulfate reducing bacteria at 10(exp 3) cells/gram that are not attributable to drilling water contamination. The microorganisms may be surviving on sulfate generated by oxidation of sulfide by radiolytic reactions resulting from the high U concentration in the ore zone. The presence of up to 8,000 ppm of Fe(III) oxyhydroxides in the host rock will also act to recycle sulfide generated by the sulfate reducing bacteria into sulfate. The activity of these sulfate-reducing bacteria may be enhanced by mining induced fracturing which can propagate up to 40 meters into virgin rock where the temperatures are ca. 50 C, and decrepitate of sulfate rich fluid inclusions. In ultra deep mines, judicious application of tracers and multiple microbial characterization techniques can distinguish microbial contamination caused by the near field fracturing and drilling water migration from the indigenous microbial communities in rock strata. The importance of far field fracturing on indigenous microbial communities, however, remains unknown.

Onstott, T. C.↗
DOE OSTI2020

Materials Data on U2H12C2S3(NO8)2 by Materials Project

U2S3O16(CH3)2(NH3)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonia molecules; four methane molecules; and one U2S3O16 sheet oriented in the (1, 0, 0) direction. In the U2S3O16 sheet, there are four 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 SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.51 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12C2S2N6O13 by Materials Project

US2O11(CN3H6)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight guanidinium molecules; eight water molecules; and two US2O11 sheets oriented in the (0, 0, 1) direction. In each US2O11 sheet, U6+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USO6 by Materials Project

UO2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.49 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U(SO6)2 by Materials Project

K2U(SO6)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3U2H28S10N9O44 by Materials Project

(Na3U2(S5O21)2)2(N2)3(NH4)12(H2O)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three ammonia molecules; six ammonium molecules; two water molecules; and one Na3U2(S5O21)2 ribbon oriented in the (1, 0, 0) direction. In the Na3U2(S5O21)2 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. U is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of U–O bond distances ranging from 1.81–2.80 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a water-like geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgUS2O21 by Materials Project

MgO10US2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MgO10 clusters and two US2O11 sheets oriented in the (0, 0, 1) direction. In each MgO10 cluster, Mg is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two O atoms. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each US2O11 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗