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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Proteomic characterization of Mycobacterium tuberculosis subjected to carbon starvation

ABSTRACT Mycobacterium tuberculosis(Mtb) is the causative agent of tuberculosis (TB), the leading cause of infectious disease-related deaths worldwide. TB infections present on a spectrum from active to latent disease. In the human host,Mtbfaces hostile environments, such as nutrient deprivation, hypoxia, and low pH. Under these conditions,Mtbcan enter a dormant, but viable, state characterized by a lack of cell replication and increased resistance to antibiotics. DormantMtbposes a major challenge to curing infections and eradicating TB globally. We subjectedMtbmc 2 6020 (ΔlysAand ΔpanCD), a double auxotrophic strain, to carbon starvation (CS), a culture condition that induces growth stasis and mimics environmental conditions associated with dormancyin vivo. We provide a detailed analysis of the proteome in CS compared to replicating samples. We observed extensive proteomic reprogramming, with 36% of identified proteins significantly altered in CS. Many enzymes involved in oxidative phosphorylation and lipid metabolism were retained or more abundant in CS. The cell wall biosynthetic machinery was present in CS, although numerous changes in the abundance of peptidoglycan, arabinogalactan, and mycolic acid biosynthetic enzymes likely result in pronounced remodeling of the cell wall. Many clinically approved anti-TB drugs target cell wall biosynthesis, and we found that these enzymes were largely retained in CS. Lastly, we compared our results to those of other dormancy models and propose that CS produces a physiologically distinct state of stasis compared to hypoxia inMtb. IMPORTANCE Tuberculosis is a devastating human disease that kills over 1.2 million people a year. This disease is caused by the bacterial pathogenMycobacterium tuberculosis(Mtb).Mtbexcels at surviving in the human host by entering a non-replicating, dormant state. The current work investigated the proteomic changes thatMtbundergoes in response to carbon starvation, a culture condition that models dormancy. The authors found broad effects of carbon starvation on the proteome, with the relative abundance of 37% of proteins significantly altered. Protein changes related to cell wall biosynthesis, metabolism, and drug susceptibility are discussed. Proteins associated with a carbon starvation phenotype are identified, and results are compared to other dormancy models, including hypoxia.

Microbiology↗
DOE OSTI2021

Characterization of CST Post-Processing AP-105 Hanford Tank Waste

The primary goal of the Tank Side Cesium Removal (TSCR) system, under development by Washington River Protection Solutions, LLC (WRPS), is to remove entrained solids and 137 Cs from the Hanford tank waste supernate to expedite production of low-activity waste. Ion exchange (IX) testing of 10.9 L of waste from Hanford tank 241-AP-105 (AP-105), performed by Pacific Northwest National Laboratory, used a lead-lag-polish column format, with a bed volume of 10 mL per column, to decontaminate tank waste supernate using crystalline silicotitanate (CST) as the IX media. The AP-105 Cs IX processing test, discussed elsewhere, resulted in a shorter transition zone (i.e., steeper load curve) than those defined by wastes from tanks 241-AP-107 and 241-AW-102.1 The shorter transition zone was indicative of a matrix effect retarding Cs capacity. Therefore, aliquots of spent CST from the lead, lag, and polish columns were subjected to a digestion protocol to quantify analytes retained by the CST and extrapolate the impact on Cs capacity. The spent CST was digested using a combination of 5 M HNO 3 and H 2 O 2 with vigorous heating and stirring. Due to the radiation dose accompanying the 137 Cs on the CST columns, a secondary Cs separation by ammonium molybdophosphate embedded in polyacrylonitrile (AMP-PAN) was performed to separate the 137 Cs from the CST so the samples could be contact-handled for analysis outside of a shielded facility.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Temperature Effect of Cesium Exchange onto Crystalline Silicotitanate in AP-107 and AP-105 Hanford Tank Wastes and Two Simulants

Washington River Protection Solutions, LLC (WRPS) is charged with the development of the Tank Side Cesium Removal (TSCR) system to process Hanford tank waste supernates in preparation for vitrification. In addition to a filtration step, TSCR will remove cesium (Cs) using ion exchange columns filled with crystalline silicotitanate (CST) ion exchange media. CST is produced by Honeywell UOP, LLC. The documented safety analysis (DSA) developed for the TSCR system limits a single column loading to 141,600 Ci 137 Cs. Given a 137 Cs isotopic mass fraction of 20% and the planned CST bed size of 596 L (157.5 gal) in a TSCR column, this equates to 0.10 mmole Cs per g CST (Cs distribution coefficient, K d , 1400 mL/g). Factors that influence Cs uptake by CST include (but are not limited to) (1) CST production (lot-to-lot variations), (2) contact temperature, (3) contact duration, (4) competitors in the tank waste feed, (5) anionic composition of the tank waste feed, and (6) the 137 Cs isotopic mass fraction (differs slightly among tank wastes and decreases with time).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

High-Temperature Creep Behavior of Thin-Walled FeCrAl Alloy Tubes

This report summarizes measured creep properties for FeCrAl alloy C26M measured using subsized specimens machined from prototypic thin-walled tubes. A representative tube fabricated in a previous large batch production effort was machined into dual-gauge axial specimens using electrical-discharge machining. Creep tests, comprising strain-rate jump tests (SRJ), jump stress (JS) and constant-stress (CS) tests, were conducted at temperatures ranging from 600-900ºC to determine creep mechanisms (elucidated from stress exponents) and activation energies to compare with prior data available in the literature at temperatures up to 650ºC. It was found that the results from the SRJ tests indicated that the highest stress exponent of 5.8 occurred at 600ºC, which decreased to the lowest stress exponent of 2.5 at 700ºC. At higher temperatures, the stress exponents increased slightly to a range of 2.9 to 4.3 between 750ºC and 900ºC. The high stress exponent value of 5.8 suggested dislocation glide creep mechanisms dominated creep deformation at 600ºC since high stress values were measured. The low stress exponent of 2.5 at 700ºC suggested diffusional creep mechanisms start to occur that aid in dislocation cross-slip and climb mechanisms. The slightly higher stress exponents of 2.9 to 3.9 may suggest different contributions of creep deformation mechanisms based on diffusional processes associated with Nabarro-Herring and Coble creep and dislocation creep that involve thermally activated cross-slip and climb mechanisms. These deformation mechanisms could have also been affected by the development of recovery and/or recrystallization processes in the microstructure of the C26M2 specimens. From the SJ and single CS tests, two sets of creep activation energies were calculated. The steady state creep values obtained from the SJ tests showed several abnormalities especially with the data at 850ºC. The comparison of the creep activation energies between the data from the SJ and CS tests showed higher creep rates for the SJ tests than the CS tests, indicating microstructure softening occurred in the C26M2 specimens during the SJ tests that led to the higher creep rates at stresses above the initial stress of 10 MPa. For the CS tests, the results showed steady increases in MCR with increasing temperature at each stress. The best linear fit to the MCR values at each stress was with data obtained at 800ºC, 850ºC and 900ºC. The lowest Q c value of 130.8 KJ/mole was observed with the highest stress of 25 MPa. As stress was lowered, the Q c values increased continuously to the highest value of 188.2 KJ/mole at 10 MPa. This trend suggests that the dominant creep mechanism is diffusional based dislocation climb since the decreasing activation energies with increasing stress promotes easier dislocation climb around obstacles. The comparison between the SJ and CS tests indicates that the best type of creep test performed on FeCrAl alloys such as C26M2 is the single CS test.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cesium Removal from SY-101 Tank Waste Using Crystalline Silicotitanate

The newly operational Tank Side Cesium Removal (TSCR) system removes radioactive cesium-137 ( 137 Cs) and solids from tank waste supernate in the 200 east area of the Hanford site. Efforts to expand the removal capabilities to the 200 west area are underway by a system anticipated to be called the West Area Risk Management (WARM) system. Laboratory-scale ion exchange processing using expected WARM unit operations were conducted to contribute toward Washington River Protection Solutions (WRPS) establishing accurate process flowsheets for the individual feed campaigns planned for the west area supernate pretreatment. This report describes the small-scale ion exchange testing with 8.0 L of filtered supernate from tank 241-SY-101 (referred to as SY-101) at 16 °C (62 °F) to demonstrate processing conditions that would be prototypic of what the WARM system may experience. One of the waste acceptance criteria (WAC) for the Waste Treatment Plant (WTP) Low-Activity Waste Facility is that the waste must contain less than 3.18×10 -5 Ci 137 Cs per mole of Na. For the SY-101 tank waste to meet this criterion, only 0.44% of the influent 137 Cs concentration may be delivered to the WTP; this requires a Cs decontamination factor of 227. Testing with SY-101 matched current TSCR prototypic operations where a lead-lag configuration is used until the lag column reached the WAC limit. Neither the lead nor lag columns reached the WAC, so a polish column was never utilized during this test. Feed was processed at 1.9 bed volumes (BVs) per hour; the flowrate, in terms of contact time with the crystalline silicotitate (CST) bed, matched the current flowrate at TSCR (an expected flowrate to be used at WARM). The lead column only reached 0.09% Cs breakthrough after processing ~1363 BVs of feed. Cesium breakthrough from the lag column was not observed during the entire processing. Table S.1 and Figure S.1 summarize the observed column performance and relevant Cs loading characteristics. Table S.1 and Figure S.1 also summarize the measured SY-101 Cs load performance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Influence of Mild Chronic Stress and Social Isolation on Acute Ozone-Induced Alterations in Stress Biomarkers and Brain-Region-Specific Gene Expression in Male Wistar–Kyoto Rats

Individuals with psychosocial stress often experience an exaggerated response to air pollutants. Ozone (O 3 ) exposure has been associated with the activation of the neuroendocrine stress-response system. We hypothesized that preexistent mild chronic stress plus social isolation (CS), or social isolation (SI) alone, would exacerbate the acute effects of O 3 exposure on the circulating adrenal-derived stress hormones, and the expression of the genes regulating glucocorticoid stress signaling via an altered stress adaptation in a brain-region-specific manner. Male Wistar–Kyoto rats (5 weeks old) were socially isolated, plus were subjected to either CS (noise, confinement, fear, uncomfortable living, hectic activity, and single housing), SI (single housing only, restricted handling and no enrichment) or no stress (NS; double housing, frequent handling and enrichment provided) for 8 weeks. The rats were then exposed to either air or O 3 (0.8 ppm for 4 h), and the samples were collected immediately after. The indicators of sympathetic and hypothalamic–pituitary axis (HPA) activation (i.e., epinephrine, corticosterone, and lymphopenia) increased with O 3 exposure, but there were no effects from CS or SI, except for the depletion of serum BDNF. CS and SI revealed small changes in brain-region-specific glucocorticoid-signaling-associated markers of gene expression in the air-exposed rats (hypothalamic Nr3c1, Nr3c2 Hsp90aa1, Hspa4 and Cnr1 inhibition in SI; hippocampal HSP90aa1 increase in SI; and inhibition of the bed nucleus of the stria terminalis (BNST) Cnr1 in CS). Gene expression across all brain regions was altered by O 3 , reflective of glucocorticoid signaling effects, such as Fkbp5 in NS, CS and SI. The SI effects on Fkbp5 were greatest for SI in BNST. O 3 increased Cnr2 expression in the hypothalamus and olfactory bulbs of the NS and SI groups. O 3 , in all stress conditions, generally inhibited the expression of Nr3c1 in all brain regions, Nr3c2 in the hippocampus and hypothalamus and Bdnf in the hippocampus. SI, in general, showed slightly greater O 3 -induced changes when compared to NS and CS. Serum metabolomics revealed increased sphingomyelins in the air-exposed SI and O 3 -exposed NS, with underlying SI dampening some of the O 3 -induced changes. These results suggest a potential link between preexistent SI and acute O 3 -induced increases in the circulating adrenal-derived stress hormones and brain-region-specific gene expression changes in glucocorticoid signaling, which may partly underlie the stress dynamic in those with long-term SI.

gene expression↗
DOE OSTI2020

Materials Data on Cs6InAs3 by Materials Project

Cs6InAs3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.86–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.63–3.95 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 trigonal pyramids. There are a spread of Cs–As bond distances ranging from 3.74–3.83 Å. In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.64–2.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI2Br by Materials Project

CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiO3 by Materials Project

Cs2SiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.00–3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.27 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.31 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.52 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one CsO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one CsO4 trigonal pyramid. There is two shorter (1.63 Å) and two longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two equivalent CsO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Au5O2 by Materials Project

Cs7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Au+0.60- and one O2- atom. There are a spread of Cs–Au bond distances ranging from 3.73–4.13 Å. The Cs–O bond length is 2.97 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.89 Å) and two longer (3.97 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 3.08 Å. In the third Cs1+ site, Cs1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Cs–Au bond lengths are 4.07 Å. Both Cs–O bond lengths are 2.85 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Cs1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Cs1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Cs1+ and one Au+0.60- atom to form corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GaAs2 by Materials Project

Cs3GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two As3- atoms. There are one shorter (3.77 Å) and one longer (3.84 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.58–3.83 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.49 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent Ga3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ClO by Materials Project

Cs3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Cs–O bond length is 2.71 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 2.99 Å. There are one shorter (3.95 Å) and one longer (4.04 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Cs–O bond lengths are 2.94 Å. There are two shorter (3.76 Å) and one longer (3.77 Å) Cs–Cl bond lengths. O2- is bonded to six Cs1+ atoms to form edge-sharing OCs6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlO3 by Materials Project

Cs3AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.21 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.24 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg27 by Materials Project

(Cs3Hg40)2Hg crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two mercury molecules and one Cs3Hg40 framework. In the Cs3Hg40 framework, Cs is bonded in a 4-coordinate geometry to twenty Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.37 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.42 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.30–3.39 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to one Cs and eight Hg atoms. Both Hg–Hg bond lengths are 3.42 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Cs and seven Hg atoms. There are one shorter (3.18 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReBrCl3 by Materials Project

CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZr6MnI14 by Materials Project

CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI4 by Materials Project

CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GeO3 by Materials Project

Cs2GeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.31 Å. In the fourth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted CsO5 trigonal bipyramids that share corners with four GeO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.05–3.21 Å. In the fifth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three GeO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, edges with two equivalent GeO4 tetrahedra, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.05–3.35 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.67 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CsO6 pentagonal pyramids, corners with two GeO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and an edgeedge with one CsO5 trigonal bipyramid. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CsO6 pentagonal pyramid, corners with two GeO4 tetrahedra, and corners with two equivalent CsO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and edges with two equivalent CsO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗