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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Effects of tyrosine-26 and tyrosine-64 nitration on the photoreactions of bacteriorhodopsin

The photoreactions of nitrated bacteriorhodopsin (bR) are examined. Flash-induced difference spectra of bR, bR with aminotyrosine in position 26 (bR-N26R) and bR with aminotyrosine in position 64 are analyzed. It is observed that changes in the actinic wavelength (from 520 to 500 or 580 nm) have no affect on the shape of the spectra and the formation and decay kinetics of the O and M intermediates. Nitration of tyrosine-64 decreases the chromophore absorbance, shifts the absorption maximum to 535 nm, and affects photocycle kinetics independent of the pK of its phenolic group. Light-dark adaptation spectra for bR are studied. The kinetics of the M and O intermediates in bR with nitrotyrosine in position 64 (bR-N64) and bR with aminotyrosine in position 64 and bR with nitrotyrosine in position 26 and bR-N26R are described and compared to bR; the pH dependence and M and O decay rates are considered. The deprotonation of bR-N64 during the photoreaction cycle and the effects of nitration on the activity of proton pumping are investigated.

Scherrer, P.↗
NASA NTRS2002

Effect of 3-Day Bed Rest on the Basal Sympathetic Activity and Responsiveness of this System to Physiological Stimuli In Athletes and Sedentary Subjects

The aims of this study were: (1) to examine the effect of three days of bed rest (BR) on basal plasma epinephrine [E] and norepinephrine [NE] and the catecholamine responses to various physiological stimuli, and (2) to find out whether previous physical activity modifies effects of BR. In the first series, 29 young men (11 sedentary students, 8 endurance and 10 strength trained athletes) were submitted to oral glucose tolerance test in supine position and to active orthostatic test before and after 3 days of BR. Plasma [E] and [NE] were measured after overnight fast (basal condition), at 60, 120 and 180 min after glucose ingestion (70 a), and at the 8th min of unsupported standing. In the second series, other 22 subjects (12 sedentary students, 10 endurance and 10 strength trained athletes) were submitted to 2 min cold pressor test (CPT) and exercise. Plasma E and NE were determined in the supine position after overnight fast and at 60th and 120th s of hand cooling. Then, after breakfast followed by 2-3 hour sitting, the subjects performed cycle ergometer exercise with workload increasing until volitional exhaustion. Plasma [E] and [NE] were determined at the end of each load. Plasma catecholamines were determined made radioenzymatically. After BR, basal plasma [NE] was decreased in endurance and strength athletes (p<0.01) but not in sedentary subjects. In neither group BR affected the basal [E]. Responses of both catecholamines to glucose load were diminished after BR in all three groups (p<0.05) but the effect was most pronounced in the endurance athletes. All subjects tolerated well 8-min standing although their heart rate response was increased after BR. Plasma catecholamine responses standing were not significantly affected by BR in either group but the plasma [NE] and [E] during standing were lowered after BR in endurance athletes (p<0.01). BR did not affect blood pressure and catecholamine responses to CPT. The pre- and post-exercise plasma catecholamines were similar before and after BR although the subjects achieved lower maximal loads after BR. In endurance athletes the threshold for plasma NA rise occurred at lower work intensity after than before BR (p<0.05).

Smorawinski, Jerzy↗
NASA NTRS2002

Lower-body negative-pressure exercise and bed-rest-mediated orthostatic intolerance

PURPOSE: Supine, moderate exercise is ineffective in maintaining orthostatic tolerance after bed rest (BR). Our purpose was to test the hypothesis that adding an orthostatic stress during exercise would maintain orthostatic function after BR. METHODS: Seven healthy men completed duplicate 15-d 6 degrees head-down tilt BR using a crossover design. During one BR, subjects did not exercise (CON). During another BR, subjects exercised for 40 min.d(-1) on a supine treadmill against 50-60 mm Hg LBNP (EX). Exercise training consisted of an interval exercise protocol of 2- to 3-min intervals alternating between 41 and 65% (.)VO(2max). Before and after BR, an LBNP tolerance test was performed in which the LBNP chamber was decompressed in 10-mm Hg stages every 3 min until presyncope. RESULTS: LBNP tolerance, as assessed by the cumulative stress index (CSI) decreased after BR in both the CON (830 +/- 144, pre-BR vs 524 +/- 56 mm Hg.min, post-BR) and the EX (949 +/- 118 pre-BR vs 560 +/- 44 mm Hg.min, post-BR) conditions. However, subtolerance (0 to -50 mm Hg LBNP) heart rates were lower and systolic blood pressures were better maintained after BR in the EX condition compared with CON. CONCLUSION: Moderate exercise performed against LBNP simulating an upright 1-g environment failed to protect orthostatic tolerance after 15 d of BR.

NASA Center JSC↗
NASA NTRS1997

Effect of 17 days of bed rest on peak isometric force and unloaded shortening velocity of human soleus fibers

The purpose of this study was to examine the effect of prolonged bed rest (BR) on the peak isometric force (P0) and unloaded shortening velocity (V0) of single Ca(2+)-activated muscle fibers. Soleus muscle biopsies were obtained from eight adult males before and after 17 days of 6 degrees head-down BR. Chemically permeabilized single fiber segments were mounted between a force transducer and position motor, activated with saturating levels of Ca2+, and subjected to slack length steps. V0 was determined by plotting the time for force redevelopment vs. the slack step distance. Gel electrophoresis revealed that 96% of the pre- and 87% of the post-BR fibers studied expressed only the slow type I myosin heavy chain isoform. Fibers with diameter > 100 microns made up only 14% of this post-BR type I population compared with 33% of the pre-BR type I population. Consequently, the post-BR type I fibers (n = 147) were, on average, 5% smaller in diameter than the pre-BR type I fibers (n = 218) and produced 13% less absolute P0. BR had no overall effect on P0 per fiber cross-sectional area (P0/CSA), even though half of the subjects displayed a decline of 9-12% in P0/CSA after BR. Type I fiber V0 increased by an average of 34% with BR. Although the ratio of myosin light chain 3 to myosin light chain 2 also rose with BR, there was no correlation between this ratio and V0 for either the pre- or post-BR fibers. In separate fibers obtained from the original biopsies, quantitative electron microscopy revealed a 20-24% decrease in thin filament density, with no change in thick filament density. These results raise the possibility that alterations in the geometric relationships between thin and thick filaments may be at least partially responsible for the elevated V0 of the post-BR type I fibers.

STS-78 Shuttle Project↗
NASA NTRS2009

Gender Differences in Baroreflex Sensitivity after Bed Rest

Two potential contributing factors to post-spaceflight orthostatic intolerance are decreases in baroreflex sensitivity (BRS) and sympathetic nervous system response. The purpose of this study was to examine the shape of the BRS curve and sympathetic response to a wide range of blood pressures (BP) before and during 6 head-down bed rest (BR). METHODS: Normal volunteers were tested one day before BR (20M, 1 0F) and near BR days 30 (20M, 10F), 60 (16M, 8F), and 90 (1 0M, 5F). BP was pharmacologically manipulated by 10-min infusions of phenylephrine (PE) and sodium nitroprusside (SNP) at 3 increasing concentrations with a 20-min rest between PE and SNP. Electrocardiogram and continuous finger blood pressure were recorded. A blood sample was drawn at the end of each infusion to measure plasma norepinephrine levels. The spontaneous baroreflex slope (SBS), a measure of BRS, was calculated as the slope of a sequence of 3 or more beats in which the systolic BP (SBP) and following R-R interval (RR) both increased or decreased. The data included saturated responses at the upper but not the lower end of the BP range. Mean response curves were constructed using second-order mixed model analysis. Results are based on term significance in the models. RESULTS RR: RR was lower during BR than pre BR (p<0.001). Pre BR males were modeled by a linear RR response to SBP (p=0.000) while females had a quadratic response which saturated at high SBP (p=0.019). By day 30, both genders were modeled by a linear response; compared to males, females had an attenuated (lower slope) RR response to changes in SBP (p=0.031). SBS: SBS vs SBP analysis showed a lower SBS during BR (p<0.001) when compared to pre BR. Females had a higher SBS than males pre BR (p=0.006). Females exhibited saturating SBS at higher SBP (p=0.016) on day 30, while males were modeled by a linear SBS response to SBP (p=0.035). NE: Females had different NE response to diastolic BP than males pre BR (p=0.035) and on day 30 (p=0.005). CONCLUSION: NE, RR and SBS responses to BP are affected by gender and BR. Not only do gender and BR baseline differences exist, but gender and BR also influence the slope and saturation of the BRS curves. Attenuated and saturating RR and SBS responses, as well as differences in baseline values, may contribute to the higher rates of orthostatic intolerance in women and after bed rest.

Arzeno, Natalia M.↗
NASA NTRS2001

Exercise Thermoregulation Following 13 Days of Bed Rest

This investigation examined two potential mechanisms, altered skin blood flow (SBF) and sweating rate (SR) responses, that may be responsible for an elevated core temperature during exercise after bed rest (BR) and space flight. Seven healthy men (29 +/- 5 yr, 179.6 +/- 7.1 cm, 77.2 +/- 17.0kg; mean +/- SD) underwent 13 days of 6 deg head-down BR. Pre- and post-BR, subjects completed supine submaximal cycle ergometry (20 min at 40% and 20 min at 65% of pre-BR supine VO2pk) in a thermoneutral room (23.4 +/- 0.5 C, 56 +/- 8 %RH) during, heat production (VO2 ; indirect calorimetry), intestinal temperature (T(sub in) ; ingestible pill), SBF (laser Doppler velocimetry), local SR (dew point hygrometry), and total sweat loss (TSL; Delta body weight) were measured. Pre- and post- BR plasma volume (PV) was measured using I-125 dilution. After BR, T(sub in) was elevated at rest (36.99 +/- 0.14 vs. 37.30 +/- 0.06 C; p<_0.05) and at the end of exercise (37.57 +/- 0.13 vs. 37.90 +/- 0.09 C; P less than or equal to 0.05). However, the increase in T(sub in) from rest to the end of exercise was not different after BR (0.59 +/- 0.07 vs. 0.60 +/- 0.07 C). There was no difference in VO2 pre- to post-BR during rest (0.28 +/- 0.04 vs. 0.24 +/- 0.03 1 multiplied by min(exp -1) ) or 40% VO2pk (0.95 +/- 0.08 vs. 0.96 +/- 0.05 1 multiplied by min(exp -1)), but VO2 was significantly less at the end of the 65% VO2pk stage (1.53 +/- 0.09 vs. 1.42 +/- 0.11 1 multiplies by min(exp - 1); p less than or equal to 0.05). The percent change in SBF from rest to end of exercise was less after BR (211 +/- 53 vs. 96 +/- 31%; p less than or equal to 0.05), the threshold for the onset of SBF was greater (37.17 +/- 0.18vs. 37.51 +/- 0.17 C; p less than or equal to 0.05), and the slope of the response tended to be reduced (536 +/- 184 vs. 201 +/- 46 %A PC; p=0.08). TSL was not different after BR (0.42+0.06 vs. 0.44 +/- 0.08 kg), but the T in threshold at the onset of sweating was delayed significantly (37.06 +/- 0.1 1 vs. 37.34 +/- 0.06 C; p less than or equal to 0.05). However, the slope of SR was not changed after BR (3.45 +/- 1.22 vs. 2.58 +/- 0.71 mg multiplied by min(exp -1) multiplied by cm sq). PV was decreased by 11% after BR (3,259 +/- 177 vs. 2,894 +/- 138 ml; p less than or equal to 0.05). These results suggest that exercise SBF and SR responses after BR are altered, and heat production is unchanged or reduced, consistent with observations following space flight. The higher resting T(sub in) with a proportional increase in T(sub in) during exercise and delayed onset of SBF and SR suggest a centrally-mediated elevation in the thermoregulatory set point during microgravity exposure.

Lee, Stuart M. C.↗
DOE OSTI2020

Materials Data on Te6MoBr3 by Materials Project

MoTe6Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.74–2.89 Å. In the second Mo3+ site, Mo3+ is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.88 Å. There are twelve inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.26 Å) Te–Br bond lengths. In the second Te site, Te is bonded in a 5-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. Both Te–Te bond lengths are 2.81 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Te–Br bond lengths. In the third Te site, Te is bonded in a 1-coordinate geometry to one Mo3+, two Te, and two Br1- atoms. There are one shorter (2.79 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.84 Å. In the fifth Te site, Te is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. The Te–Te bond length is 2.80 Å. There are one shorter (3.75 Å) and one longer (3.82 Å) Te–Br bond lengths. In the sixth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.35–3.83 Å. In the seventh Te site, Te is bonded in a 6-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. The Te–Te bond length is 2.77 Å. There are a spread of Te–Br bond distances ranging from 3.73–3.92 Å. In the eighth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.50–3.99 Å. In the ninth Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. The Te–Te bond length is 2.81 Å. There are a spread of Te–Br bond distances ranging from 3.24–3.59 Å. In the tenth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.11–3.84 Å. In the eleventh Te site, Te is bonded in a 6-coordinate geometry to one Mo3+, two Te, and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.21–3.92 Å. In the twelfth Te site, Te is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te, and two Br1- atoms. There are one shorter (3.17 Å) and one longer (3.82 Å) Te–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Te atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to six Te atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Te atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Te atoms. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Te atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to five Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Br13 by Materials Project

Sm6Br13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm+2.17+ sites. In the first Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.32 Å. In the second Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.90–3.18 Å. In the third Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. In the fourth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the fifth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the sixth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.16 Å. In the seventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.87–3.30 Å. In the eighth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.19 Å. In the ninth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the tenth Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.91–3.18 Å. In the eleventh Sm+2.17+ site, Sm+2.17+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.86–3.32 Å. In the twelfth Sm+2.17+ site, Sm+2.17+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.93–3.17 Å. There are twenty-six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the fourth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eleventh Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the twelfth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the fourteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the sixteenth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the seventeenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the eighteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the nineteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twentieth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sm+2.17+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sm+2.17+ atoms. In the twenty-fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.17+ atoms. In the twenty-fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.17+ atoms. In the twenty-sixth Br1- site, Br1- is bonded to four Sm+2.17+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2UBr6 by Materials Project

Li2UBr6 is trigonal omega-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–Br bond distances ranging from 2.77–2.86 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.78 Å) and four longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with three UBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–Br bond distances ranging from 2.78–2.84 Å. In the fourth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–Br bond distances ranging from 2.68–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–Br bond distances ranging from 2.69–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent UBr6 octahedra, edges with two equivalent UBr6 octahedra, and edges with three LiBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.75 Å) and two longer (2.99 Å) Li–Br bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent UBr6 octahedra, edges with two equivalent LiBr6 octahedra, and edges with two equivalent UBr6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–Br bond distances ranging from 2.68–2.97 Å. In the eighth Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent UBr6 octahedra, edges with two equivalent UBr6 octahedra, and edges with three LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–Br bond distances ranging from 2.73–2.99 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.79 Å) and four longer (2.80 Å) U–Br bond lengths. In the second U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with four LiBr6 octahedra and edges with four LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.79 Å) and two longer (2.81 Å) U–Br bond lengths. In the third U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.80 Å) and four longer (2.82 Å) U–Br bond lengths. In the fourth U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of U–Br bond distances ranging from 2.79–2.82 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the seventh Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the eighth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the ninth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one U4+ atom. In the eleventh Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom. In the twelfth Br1- site, Br1- is bonded in a T-shaped geometry to two Li1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Br17F13 by Materials Project

Nb12Br17F13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.77 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.78 Å) Nb–Br bond lengths. Both Nb–F bond lengths are 2.09 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to two Br1- and three F1- atoms to form distorted corner-sharing NbBr2F3 square pyramids. There are one shorter (2.59 Å) and one longer (2.78 Å) Nb–Br bond lengths. There are two shorter (2.08 Å) and one longer (2.11 Å) Nb–F bond lengths. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.81 Å) Nb–Br bond lengths. Both Nb–F bond lengths are 2.09 Å. In the seventh Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. Both Nb–F bond lengths are 2.09 Å. In the eighth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. Both Nb–F bond lengths are 2.09 Å. In the ninth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.60–2.78 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Nb–F bond lengths. In the tenth Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are two shorter (2.61 Å) and one longer (2.77 Å) Nb–Br bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the eleventh Nb+2.50+ site, Nb+2.50+ is bonded to three Br1- and two F1- atoms to form distorted corner-sharing NbBr3F2 square pyramids. There are a spread of Nb–Br bond distances ranging from 2.59–2.78 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–F bond lengths. In the twelfth Nb+2.50+ site, Nb+2.50+ is bonded to two Br1- and three F1- atoms to form distorted corner-sharing NbBr2F3 square pyramids. There are one shorter (2.60 Å) and one longer (2.78 Å) Nb–Br bond lengths. There are two shorter (2.08 Å) and one longer (2.10 Å) Nb–F bond lengths. There are seventeen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the eleventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Nb+2.50+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.50+ atoms. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the seventh F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the tenth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the eleventh F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in an L-shaped geometry to two Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Br5 by Materials Project

ReBr2Re2SeBr4Re3Se3Br4(Re3Se2Br5)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one dibromorhenium molecule, one Re2SeBr4 cluster, one Re3Se2Br5 cluster, and one Re3Se3Br4 cluster. In the Re2SeBr4 cluster, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a trigonal non-coplanar geometry to one Se2- and two Br1- atoms. The Re–Se bond length is 2.25 Å. There are one shorter (2.41 Å) and one longer (2.52 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Re–Br bond distances ranging from 2.40–2.76 Å. Se2- is bonded in a single-bond geometry to one Re3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Re3+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the Re3Se2Br5 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Br bond distances ranging from 2.52–2.62 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Br bond distances ranging from 2.52–2.72 Å. In the third Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Re–Se bond lengths. There are one shorter (2.67 Å) and one longer (2.69 Å) Re–Br bond lengths. In the fourth Re3+ site, Re3+ is bonded to two Se2- and three Br1- atoms to form edge-sharing ReSe2Br3 square pyramids. There are one shorter (2.49 Å) and one longer (2.52 Å) Re–Se bond lengths. There are one shorter (2.52 Å) and two longer (2.67 Å) Re–Br bond lengths. In the fifth Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.50 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.77 Å. In the sixth Re3+ site, Re3+ is bonded in a see-saw-like geometry to one Se2- and three Br1- atoms. The Re–Se bond length is 2.56 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Re3+ and one Br1- atom. The Se–Br bond length is 2.36 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Se2- atom. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the Re3Se3Br4 cluster, there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Re–Se bond lengths. There are one shorter (2.48 Å) and one longer (2.61 Å) Re–Br bond lengths. In the second Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.35 Å) and one longer (2.46 Å) Re–Se bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Re–Br bond lengths. In the third Re3+ site, Re3+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- and one Br1- atom. There are a spread of Re–Se bond distances ranging from 2.44–2.52 Å. The Re–Br bond length is 2.46 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Re3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Br4O by Materials Project

(ZrBr)2Zr2OBr2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zr2OBr2 sheets oriented in the (0, 0, 1) direction and six ZrBr sheets oriented in the (0, 0, 1) direction. In each Zr2OBr2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one O and three equivalent Br atoms. The Zr–O bond length is 2.15 Å. All Zr–Br bond lengths are 2.82 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to three equivalent O and three equivalent Br atoms. All Zr–O bond lengths are 2.11 Å. All Zr–Br bond lengths are 2.87 Å. O is bonded to four Zr atoms to form corner-sharing OZr4 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In each ZrBr sheet, Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Zr–Br bond lengths are 2.80 Å. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Br2Cl)2 by Materials Project

Ba3(Br2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.75 Å. Both Ba–Cl bond lengths are 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.13–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.69 Å. All Ba–Cl bond lengths are 3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.74 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.68 Å. All Ba–Cl bond lengths are 3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.41–3.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.62 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.63 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.61 Å. There are one shorter (3.14 Å) and one longer (3.26 Å) Ba–Cl bond lengths. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb10Br3O13 by Materials Project

B3Pb10O13Br3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.32–2.71 Å. The Pb–Br bond length is 3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.35 Å. The Pb–Br bond length is 3.47 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.59 Å. There are one shorter (3.29 Å) and one longer (3.75 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.90 Å. There are a spread of Pb–Br bond distances ranging from 3.36–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.35–3.00 Å. The Pb–Br bond length is 3.39 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.55 Å. The Pb–Br bond length is 3.36 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.35 Å. There are one shorter (3.44 Å) and one longer (3.74 Å) Pb–Br bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.37 Å. There are one shorter (3.52 Å) and one longer (3.59 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.25–2.93 Å. The Pb–Br bond length is 3.40 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.97 Å. The Pb–Br bond length is 3.44 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.50 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.42 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Pb2+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural Diversity and Tunable Emission in Hybrid Organic–Inorganic Copper(I) Bromides

Recently, hybrid organic−inorganic copper(I) metal halides have attracted global attention due to their intriguing optical properties and low-cost solution processability. In this work, we report three hybrid organic−inorganic copper(I) bromides, [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ], synthesized through a slow evaporation method using trimethylphenylammonium (TMPA + ) as the organic cation. By precise control of the CuBr and TMPABr precursors, different copper halide [Cu 2 Br 4 ] 2− , [Cu 6 Br 10 ] 4− , and [Cu 4 Br 6 ] 2− structural units can be obtained. [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ] demonstrate distinct blue, orange, and greenish-yellow light emission, respectively. The first two compounds have zero-dimensional (0D) crystal structures in centrosymmetric triclinic space group P-1 and monoclinic space group P2 1 /n. In contrast, [TMPA] 2 [Cu 4 Br 6 ] features a unique one-dimensional (1D) structure and crystallizes in the centrosymmetric monoclinic space group P2 1 /c. Consequently, the observed greenish-yellow emission of [TMPA] 2 [Cu 4 Br 6 ] is also unique, in contrast to the typical orange-red emission of 0D [Cu 4 Br 6 ]-based compounds. This work provides insights into the design of copper halide light emitters and emphasizes the influence of structural dimensionality on photoluminescence. The tunable optical properties suggest the potential of these materials for multicolor photopatterning, information encryption, and anticounterfeiting applications.

Anions↗
DOE OSTI2022

Kinetics and selectivity of methane oxidation on an IrO 2 (110) film

Undercoordinated, bridging O-atoms (O br ) are highly active as H-acceptors in alkane dehydrogenation on IrO 2 (110) surfaces but transform to HO br groups that are inactive toward hydrocarbons. The low C–H activity and high stability of the HO br groups cause the kinetics and product selectivity during CH 4 oxidation on IrO 2 (110) to depend sensitively on the availability of O br atoms prior to the onset of product desorption. From temperature programmed reaction spectroscopy (TPRS) and kinetic simulations, we identified two O br -coverage regimes that distinguish the kinetics and product formation during CH 4 oxidation on IrO 2 (110). Under excess O br conditions, when the initial O br coverage is greater than that needed to oxidize all the CH 4 to CO 2 and HO br groups, complete CH 4 oxidation is dominant and produces CO 2 in a single TPRS peak between 450 and 500 K. However, under O br -limited conditions, nearly all the initial O br atoms are deactivated by conversion to HO br or abstracted after only a fraction of the initially adsorbed CH 4 oxidizes to CO 2 and CO below 500 K. Thereafter, some of the excess CH x groups abstract H and desorb as CH 4 above ~500 K while the remainder oxidize to CO 2 and CO at a rate that is controlled by the rate at which Obr atoms are regenerated from HObr during the formation of CH 4 and H 2 O products. We also show that chemisorbed O-atoms ('on-top O') on IrO 2 (110) enhance CO 2 production below 500 K by efficiently abstracting H from Obr atoms and thereby increasing the coverage of O br atoms available to completely oxidize CH x groups at low temperature. Furthermore, our results provide new insights for understanding factors which govern the kinetics and selectivity during CH 4 oxidation on IrO 2 (110) surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

High Intensity Resistive and Rowing Exercise Countermeasures Do Not Prevent Orthostatic Intolerance Following 70 Days of Bed Rest

More than 60% of US astronauts participating in Mir and early International Space Station missions (greater than 5 months) were unable to complete a 10‐min 80 deg head‐up tilt test on landing day. This high incidence of post‐spaceflight orthostatic intolerance may be related to limitations of the inflight exercise hardware that prevented high intensity training. PURPOSE: This study sought to determine if a countermeasure program that included intense lower‐body resistive and rowing exercises designed to prevent cardiovascular and musculoskeletal deconditioning during 70 days of 6 deg head-down tilt bed rest (BR), a spaceflight analog, also would protect against post‐ BR orthostatic intolerance. METHODS: Sixteen males participated in this study and performed no exercise (Control, n=10) or performed an intense supine exercise protocol with resistive and aerobic components (Exercise, n=6). On 3 days/week, exercise subjects performed lower body resistive exercise and a 30‐min continuous bout of rowing (greater than or equal to 75% max heart rate). On 3 other days/week, subjects performed only high‐intensity, interval‐style rowing. Orthostatic intolerance was assessed using a 15‐min 80 deg head‐up tilt test performed 2 days (BR‐2) before and on the last day of BR (BR70). Plasma volume was measured using a carbon monoxide rebreathing technique on BR‐3 and before rising on the first recovery day (BR+0). RESULTS: Following 70 days of BR, tilt tolerance time decreased significantly in both the Control (BR‐2: 15.0 +/- 0.0, BR70: 9.9 +/- 4.6 min, mean +/- SD) and Exercise (BR‐2: 12.2 +/- 4.7, BR70: 4.9 +/- 1.9 min) subjects, but the decreased tilt tolerance time was not different between groups (Control: ‐34 +/- 31, Exercise: ‐56 +/- 16%). Plasma volume also decreased (Control: ‐0.56 +/- 0.40, Exercise: ‐0.48 +/- 0.33 L) from pre to post‐BR, with no differences between groups (Control: ‐18 +/- 11%, Exerciser: ‐15 +/-1 0%). CONCLUSIONS: These findings confirm previous reports in shorter BR studies that the performance of an exercise countermeasure protocol by itself during BR does not prevent orthostatic intolerance or plasma volume loss. This suggests that protection against orthostatic intolerance in astronauts following long‐duration spaceflight will require an additional intervention, such as periodic orthostatic stress, fluid repletion, and/or lower‐body compression garments.

Lee, Stuart M. C.↗
DOE OSTI2020

Materials Data on Cs2SbBr6 by Materials Project

(Cs)2SbBr6 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four cesium molecules and two SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are four shorter (2.71 Å) and two longer (2.72 Å) Sb–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗