Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Br”

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

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

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbDyBr3 by Materials Project

RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.87 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Dy–Br bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second Br site, Br is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBr3N by Materials Project

AlNBr3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen AlNBr3 clusters. Al is bonded in a trigonal pyramidal geometry to one N and three Br atoms. The Al–N bond length is 2.02 Å. There are one shorter (2.27 Å) and two longer (2.29 Å) Al–Br bond lengths. N is bonded in a single-bond geometry to one Al atom. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In the third Br site, Br is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent BrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. In the second Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.06 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one O, and one Br atom. The O–Br bond length is 2.15 Å. Br is bonded to four O atoms to form distorted BrO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsDyBr3 by Materials Project

CsDyBr3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent DyBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.27 Å. Dy is bonded to six Br atoms to form DyBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Dy atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnBr3O2 by Materials Project

CsMnO2Br3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Br atoms to form CsBr8O4 cuboctahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, edges with four equivalent CsBr8O4 cuboctahedra, faces with two equivalent CsBr8O4 cuboctahedra, and faces with four equivalent MnBr4O2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (3.38 Å) and two longer (3.55 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.69–4.10 Å. Mn is bonded to two equivalent O and four Br atoms to form distorted MnBr4O2 octahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, and faces with four equivalent CsBr8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.48 Å) and two longer (2.73 Å) Mn–Br bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom. In the second Br site, Br is bonded in a distorted see-saw-like geometry to two equivalent Cs and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBr2O by Materials Project

BaOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent O and seven Br atoms. Both Ba–O bond lengths are 2.72 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.44 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Br atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) O–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Br site, Br is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBr2O11 by Materials Project

BaO11Br2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BrO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) O–O bond length. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Br is bonded to four O atoms to form BrO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg11I2BrClO4 by Materials Project

Hg11O4I2BrCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Hg+1.09+ sites. In the first Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Br1- atom. There are one shorter (2.22 Å) and one longer (2.77 Å) Hg–O bond lengths. There are one shorter (3.55 Å) and one longer (3.79 Å) Hg–I bond lengths. The Hg–Br bond length is 3.48 Å. In the second Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, two I1-, and one Cl1- atom. There are one shorter (2.21 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.57 Å) and one longer (3.78 Å) Hg–I bond lengths. The Hg–Cl bond length is 3.44 Å. In the third Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Br1- atom. The Hg–O bond length is 2.19 Å. The Hg–I bond length is 3.33 Å. The Hg–Br bond length is 3.07 Å. In the fourth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one I1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–I bond length is 3.37 Å. The Hg–Cl bond length is 2.98 Å. In the fifth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2-, one Br1-, and one Cl1- atom. There are one shorter (2.23 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.68 Å. The Hg–Cl bond length is 3.21 Å. In the sixth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted L-shaped geometry to two O2- and one Br1- atom. There are one shorter (2.23 Å) and one longer (2.62 Å) Hg–O bond lengths. The Hg–Br bond length is 3.30 Å. In the seventh Hg+1.09+ site, Hg+1.09+ is bonded in a linear geometry to two O2-, two I1-, and one Br1- atom. Both Hg–O bond lengths are 2.08 Å. There are one shorter (3.34 Å) and one longer (3.35 Å) Hg–I bond lengths. The Hg–Br bond length is 3.66 Å. In the eighth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.18 Å. The Hg–Br bond length is 3.61 Å. The Hg–Cl bond length is 3.09 Å. In the ninth Hg+1.09+ site, Hg+1.09+ is bonded in a distorted single-bond geometry to one O2- and one Br1- atom. The Hg–O bond length is 2.20 Å. The Hg–Br bond length is 3.14 Å. In the tenth Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Cl1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.59 Å. The Hg–Cl bond length is 3.41 Å. In the eleventh Hg+1.09+ site, Hg+1.09+ is bonded in a single-bond geometry to one O2-, three I1-, and one Br1- atom. The Hg–O bond length is 2.22 Å. There are a spread of Hg–I bond distances ranging from 3.44–3.57 Å. The Hg–Br bond length is 3.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.09+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.09+ and one Br1- atom to form distorted edge-sharing OHg4Br tetrahedra. The O–Br bond length is 3.36 Å. In the third O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.56 Å. In the fourth O2- site, O2- is bonded to four Hg+1.09+ and one I1- atom to form a mixture of distorted edge and corner-sharing OHg4I tetrahedra. The O–I bond length is 3.57 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to seven Hg+1.09+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to seven Hg+1.09+ and one O2- atom. Br1- is bonded in a 2-coordinate geometry to eight Hg+1.09+ and one O2- atom. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.09+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br3O48F by Materials Project

Sr20P12O48Br3F crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.59 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 3-coordinate geometry to six O and two Br atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.06 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) Sr–Br bond lengths. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to six O, one Br, and one F atom. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. The Sr–Br bond length is 3.12 Å. The Sr–F bond length is 3.07 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. There are two inequivalent Br sites. In the first Br site, Br is bonded to six Sr atoms to form BrSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one FSr6 octahedra. In the second Br site, Br is bonded to six equivalent Sr atoms to form face-sharing BrSr6 octahedra. F is bonded to six equivalent Sr atoms to form FSr6 octahedra that share faces with two equivalent BrSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unveiling the role of halide mixing in the crystallization kinetics and charge transfer mechanisms of wide-bandgap organic–inorganic halide perovskites

Understanding the crystallization kinetics of Br–I mixed-halide WBG perovskite films, and their correlation to the crystallographic structure and charge transfer dynamics, is critical for advancing WBG perovskite devices. Despite many efforts to increase the photovoltaic performances of wide-bandgap (WBG, with a Br content above 20%) perovskite solar cells based on bromine–iodine (Br–I) mixed-halide perovskites, understanding the crystallization kinetics of WBG perovskite films, as well as the role of Br mixing in the crystallization kinetics, is still lacking. Furthermore, an overlooked aspect is the correlation of the halide compositions, crystallization kinetics, crystallographic structure, and charge transfer dynamics. Here, we unveil that Br–I mixed-halide WBG perovskite films undergo two intrinsically different crystallization kinetic processes. One is the intermediate solvent-complex phase-assisted growth (I-rich), and the other is top-to-bottom downward growth (Br-rich). Such downward growth (including high Br concentrations) correlates with the formation of a highly vertically oriented perovskite film, which is accompanied by defect formation caused by a dissolving and recrystallization process coupled with halide homogenization. Consequently, Br-rich WBG perovskite films exhibit enhanced charge carrier transport, but are concurrently plagued by non-radiative charge recombination. Addressing this fundamental perspective is critical to precisely tailor Br-related crystallization, which significantly affects the structure and optoelectronic properties of WBG perovskite films and devices.

Li, Nian↗
DOE OSTI2024

A maize semi-dwarf mutant reveals a GRAS transcription factor involved in brassinosteroid signaling

Brassinosteroids (BR) and gibberellins (GA) regulate plant height and leaf angle in maize (Zea mays). Mutants with defects in BR or GA biosynthesis or signaling identify components of these pathways and enhance our knowledge about plant growth and development. In this study, we characterized three recessive mutant alleles of GRAS transcription factor 42 (gras42) in maize, a GRAS transcription factor gene orthologous to the DWARF AND LOW TILLERING (DLT) gene of rice (Oryza sativa). These maize mutants exhibited semi-dwarf stature, shorter and wider leaves, and more upright leaf angle. Transcriptome analysis revealed a role for GRAS42 as a determinant of BR signaling. Analysis of the expression consequences from loss of GRAS42 in the gras42-mu1021149 mutant indicated a weak loss of BR signaling in the mutant, consistent with its previously demonstrated role in BR signaling in rice. Loss of BR signaling was also evident by the enhancement of weak BR biosynthetic mutant alleles in double mutants of nana plant1-1 and gras42-mu1021149. The gras42-mu1021149 mutant had little effect on GA-regulated gene expression, suggesting that GRAS42 is not a regulator of core GA signaling genes in maize. Single-cell expression data identified gras42 expressed among cells in the G2/M phase of the cell cycle consistent with its previously demonstrated role in cell cycle gene expression in Arabidopsis (Arabidopsis thaliana). Cis-acting natural variation controlling GRAS42 transcript accumulation was identified by expression genome-wide association study (eGWAS) in maize. Our results demonstrate a conserved role for GRAS42/SCARECROW-LIKE 28 (SCL28)/DLT in BR signaling, clarify the role of this gene in GA signaling, and suggest mechanisms of tillering and leaf angle control by BR.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2006

WISE-2005: LBNP/Treadmill and Resistive Exercise Countermeasures Maintain Aerobic Capacity during a 60-d Bed Rest

We have previously documented that supine treadmill exercise within lower body negative pressure (LBNPex) performed 6 sessions (raised dot) wk(sup -1) during 15- and 30-day bed rests (BR) maintained upright aerobic capacity (VO2pk). In the present study, ure are evaluating whether aerobic capacity is maintained during a 60-d BR when the LBNPex frequency is reduced to 2-4 sessions (raised dot) wk(sup -1) and resistance exercise (REX) is added 2-3 sessions (raised dot) wk(sup -1). Eight healthy women (32 plus or minus 4 yrs; 56.4 plus or minus 3.6 kg; 164 plus or minus 8 cm; mean plus or minus SD) performed maximal-exertion, graded treadmill tests before and 3 days after a 60-d, 6 deg. head-down tilt BR. (Earliest day the medical monitors would permit a maximal exercise test post-BR). During BR, four subjects performed no exercise (CON), while four other subjects (EX) performed LBNPex and REX on separate days. The LBNPex countermeasure employed an intermittent (40-80% pre-BR VO2pk), 40-min protocol against an LBNP pressure (-49 plus or minus 3 mmHg) applied to provide a footward force equivalent to 1.0-1.2 body weight. REX consisted of maximal concentric and eccentric supine leg press and heel raise exercises using a gravity-independent flywheel ergometer. Comparisons were performed using paired (within-group) or non-paired (between-group) t-tests. Three days post-BR, VO2pk of the CON group was reduced significantly from pre-BR (Pre:37.2 plus or minus 1.2, Post: 29.4 plus or minus 2 ml (raised dot) kg(sup -1) (raised dot) min(sup -1), P less than 0.05), while the VO2pk of the EX group was not significantly reduced (Pre: 39.6 plus or minus 1.9, Post: 38.0 plus or minus 0.6 ml (raised dot) kg(sup -1) (raised dot) min(sup -1)). Peak heart rate, ventilation, rating of perceived exertion, and respiratory exchange ratio were not significantly different between the two groups pre- and post-BR. These preliminary results suggest that the combined LBNPex and REX countermeasures may be sufficient to maintain upright aerobic capacity after long-duration space flights.

Schneider, Suzanne M.↗
NASA NTRS2010

60 Days of Head-down Bedrest Differentially Alters Venous Function in Lower and Upper Body Between Healthy Men and Women

The incidence of orthostatic intolerance after space flight is disproportionally higher in female compared to male crewmembers (83% vs. 20%). Experimental and human data suggest that the loss of orthostatic tolerance is due, at least in part, to microgravity-induced changes in venous compliance and that these changes are specific to the lower body. It is unknown however, whether the changes in venous compliance are different between males and females after space flight, and whether this is related to the disparity in orthostatic intolerance between the sexes. Using 6deg head-down bed rest (BR) as a model of space flight, we tested the following hypotheses; 1) females, compared to males, would experience a greater increase in venous compliance in dorsal foot veins as an effect of BR and 2) no differences in venous compliance would be found in dorsal hand veins between sexes and across BR days. Using 2-D ultrasound, dorsal hand (DHV) and foot vein (DFV) responses (diameter; expressed as sq mm) to 40 mmHg of congestion pressure (compliance) and to intravenous infusion of phenylephrine (PE; 3160ng/min) were determined in 10 females and 16 males before and after 60 days of BR. The relation between changes in vein diameter (in response to pressure and PE), sex, limb, and BR days were determined using a mixed-effect linear regression. It was found that after 60 days of BR, DFV dilator response to pressure was significantly greater in females and significantly less in males compared to pre-BR. As expected, there were no differences in DHV dilator response between sexes nor was there a significant difference between pre and post measures within groups. Notably, the venoconstrictor response to infusions of PE in the DHV and DFV where similar between sexes and across BR days. In conclusion, this study demonstrates that after 60 days of BR, dorsal foot veins are more compliant in women and less compliant in men. Moreover, the changes in lower body vein compliance in females do not appear to be due to changes in vasoconstrictor tone as their response to PE was preserved and similar to that in males. Taken together these data suggest that the higher incidence of orthostatic intolerance in females after space flight is due to increased venous compliance in the lower body which could translate to lower venous filling pressures and a reduced stroke volume.

Westby, Christian M.↗
DOE OSTI2020

Materials Data on CsBrF by Materials Project

CsBrF crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Br and five equivalent F atoms to form distorted CsBr4F5 square pyramids that share corners with four equivalent FCs5Br octahedra, edges with eight equivalent CsBr4F5 square pyramids, and faces with four equivalent CsBr4F5 square pyramids. The corner-sharing octahedral tilt angles are 125°. All Cs–Br bond lengths are 3.81 Å. There are one shorter (2.97 Å) and four longer (3.12 Å) Cs–F bond lengths. Br is bonded in a 1-coordinate geometry to four equivalent Cs, one Br, and one F atom. The Br–Br bond length is 2.41 Å. The Br–F bond length is 2.49 Å. F is bonded to five equivalent Cs and one Br atom to form FCs5Br octahedra that share corners with four equivalent FCs5Br octahedra, corners with four equivalent CsBr4F5 square pyramids, and edges with eight equivalent FCs5Br octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Br9 by Materials Project

Nd4Br9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Nd+2.25+ sites. In the first Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.99–3.16 Å. In the second Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.16 Å. In the third Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.96–3.33 Å. In the fourth Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.13 Å. In the fifth Nd+2.25+ site, Nd+2.25+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.99–3.15 Å. In the sixth Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.95–3.34 Å. In the seventh Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.96–3.31 Å. In the eighth Nd+2.25+ site, Nd+2.25+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.96–3.30 Å. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the second Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the fourth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the fifth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the sixth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the eleventh Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd+2.25+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the fifteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Nd+2.25+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the seventeenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.25+ atoms. In the eighteenth Br1- site, Br1- is bonded to four Nd+2.25+ atoms to form a mixture of distorted corner and edge-sharing BrNd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Te2IBr by Materials Project

Hg3Te2BrI crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two Te2-, one I1-, and two Br1- atoms to form a mixture of distorted edge and corner-sharing HgTe2IBr2 square pyramids. The corner-sharing octahedra tilt angles range from 59–62°. Both Hg–Te bond lengths are 2.75 Å. The Hg–I bond length is 3.41 Å. There are one shorter (3.03 Å) and one longer (3.58 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form distorted HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, edges with four HgTe2I2Br2 octahedra, edges with two equivalent HgTe2IBr2 square pyramids, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. Both Hg–Te bond lengths are 2.75 Å. Both Hg–I bond lengths are 3.74 Å. Both Hg–Br bond lengths are 3.16 Å. In the third Hg2+ site, Hg2+ is bonded to two Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with eight HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with four HgTe2I2Br2 octahedra, and an edgeedge with one HgTe2IBr2 square pyramid. The corner-sharing octahedra tilt angles range from 8–73°. There are one shorter (2.74 Å) and one longer (2.75 Å) Hg–Te bond lengths. There are one shorter (3.29 Å) and one longer (3.67 Å) Hg–I bond lengths. There are one shorter (3.30 Å) and one longer (3.51 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two Te2- and four I1- atoms to form distorted HgTe2I4 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, a cornercorner with one HgTe2IBr2 square pyramid, edges with two equivalent HgTe2I4 octahedra, an edgeedge with one HgTe2IBr2 square pyramid, and faces with two HgTe2I2Br2 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. Both Hg–Te bond lengths are 2.74 Å. There are a spread of Hg–I bond distances ranging from 3.33–3.85 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Te2-, two equivalent I1-, and two equivalent Br1- atoms to form HgTe2I2Br2 octahedra that share corners with four equivalent HgTe2I2Br2 octahedra, corners with two equivalent HgTe2IBr2 square pyramids, edges with four HgTe2I2Br2 octahedra, and faces with two equivalent HgTe2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. Both Hg–Te bond lengths are 2.74 Å. Both Hg–I bond lengths are 3.36 Å. Both Hg–Br bond lengths are 3.56 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Te2-, one I1-, and one Br1- atom. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Te bond lengths. The Hg–I bond length is 3.42 Å. The Hg–Br bond length is 2.92 Å. In the seventh Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Te2-, one I1-, and one Br1- atom. Both Hg–Te bond lengths are 2.74 Å. The Hg–I bond length is 3.44 Å. The Hg–Br bond length is 3.07 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.10 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Hg2+ and one Br1- atom. The Te–Br bond length is 4.12 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to six Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Hg2+ and two Te2- atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHg3As2Br3 by Materials Project

CuHg3As2Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four HgAs2Br4 octahedra, corners with two equivalent CuBr4 tetrahedra, edges with four HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.40 Å) and two longer (2.67 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four HgAs2Br4 octahedra, corners with two CuBr4 tetrahedra, edges with three HgAs2Br4 octahedra, and an edgeedge with one HgAs2Br4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–90°. There are a spread of Cu–Br bond distances ranging from 2.36–2.74 Å. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As2- and four Br1- atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.01–3.56 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form distorted HgAs2Br4 pentagonal pyramids that share corners with four HgAs2Br4 octahedra, corners with two equivalent AsHg3As tetrahedra, edges with four HgAs2Br4 octahedra, and edges with three CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. Both Hg–As bond lengths are 2.59 Å. There are two shorter (3.03 Å) and two longer (3.42 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, a cornercorner with one HgAs2Br4 pentagonal pyramid, corners with two equivalent CuBr4 tetrahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Br4 octahedra, and edges with two CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–91°. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.30 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, a cornercorner with one CuBr4 tetrahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Br4 octahedra, an edgeedge with one HgAs2Br4 pentagonal pyramid, and edges with two equivalent CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–91°. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.56 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, corners with two equivalent HgAs2Br4 pentagonal pyramids, corners with two equivalent CuBr4 tetrahedra, corners with two equivalent AsHg3As tetrahedra, edges with two equivalent HgAs2Br4 octahedra, and edges with two equivalent CuBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–90°. Both Hg–As bond lengths are 2.59 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with six HgAs2Br4 octahedra, corners with two equivalent AsHg3As tetrahedra, corners with four CuBr4 tetrahedra, edges with two equivalent HgAs2Br4 octahedra, and edges with two equivalent HgAs2Br4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–90°. Both Hg–As bond lengths are 2.56 Å. There are two shorter (3.34 Å) and two longer (3.47 Å) Hg–Br bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one BrCu2Hg4 octahedra, corners with two HgAs2Br4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. The As–As bond length is 2.46 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Br4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one BrCu2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. The As–As bond length is 2.44 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one BrCu2Hg4 octahedra, corners with two HgAs2Br4 octahedra, a cornercorner with one HgAs2Br4 pentagonal pyramid, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–82°. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cu1+ and four Hg2+ atoms. In the fourth Br1- site, Br1- is bonded to two equivalent Cu1+ and four Hg2+ atoms to form BrCu2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to two Cu1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8SbAuBr9 by Materials Project

AuBi8SbBr9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8SbBr9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one Sb3- atom. There are one shorter (2.93 Å) and four longer (2.94 Å) Au–Bi bond lengths. The Au–Sb bond length is 2.72 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted square pyramidal geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.83–3.07 Å. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.95 Å. There are a spread of Bi–Br bond distances ranging from 2.86–3.01 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.42 Å. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.45 Å) and one longer (3.49 Å) Bi–Br bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. Both Bi–Br bond lengths are 3.42 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.84–3.03 Å. Sb3- is bonded in a distorted single-bond geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms.

36 MATERIALS SCIENCE↗