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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaZnBr3O5 by Materials Project

NaZnO5Br3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three NaZnO5Br3 sheets oriented in the (0, 0, 1) direction. Na is bonded in a 3-coordinate geometry to three equivalent O and three equivalent Br atoms. All Na–O bond lengths are 2.77 Å. All Na–Br bond lengths are 3.31 Å. Zn is bonded in a trigonal planar geometry to three equivalent Br atoms. All Zn–Br bond lengths are 2.35 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Br atoms. All O–Br bond lengths are 2.46 Å. Br is bonded in a 3-coordinate geometry to one Na, one Zn, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cd is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Cd–O bond lengths are 2.16 Å. All Cd–Br bond lengths are 2.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Br atom. Both O–O bond lengths are 1.94 Å. The O–Br bond length is 1.97 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cd, two equivalent O, and one Br atom. The O–Br bond length is 2.13 Å. Br is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMoBrO4 by Materials Project

PrMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.69 Å. There are two shorter (3.02 Å) and one longer (3.03 Å) Pr–Br bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.42–2.88 Å. The Pr–Br bond length is 3.08 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.47–3.69 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Pr3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.25 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.43 Å) and one longer (3.56 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.19 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Pr3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdWBrO4 by Materials Project

GdWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. There are a spread of Gd–Br bond distances ranging from 2.94–2.96 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.32–2.52 Å. The Gd–Br bond length is 3.03 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+, one W6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.39–3.67 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one W6+, and one Br1- atom. The O–Br bond length is 3.20 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one W6+, and two equivalent Br1- atoms. There are one shorter (3.43 Å) and one longer (3.46 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+, one W6+, and two equivalent Br1- atoms. There are one shorter (3.35 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one W6+, and one Br1- atom. The O–Br bond length is 3.17 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ and nine O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

CO 2 Activation with Manganese Tricarbonyl Complexes through an H–Atom Responsive Benzimidazole Ligand

Herein, we report the synthesis and characterization of two manganese tricarbonyl complexes, Mn I (HL)(CO) 3 Br (1 a-Br) and Mn I (MeL)(CO) 3 Br (1 b-Br) (where HL=2-(2’-pyridyl)benzimidazole; MeL=1-methyl-2-(2’-pyridy)benzimidazole) and assayed their electrocatalytic properties for CO 2 reduction. A redox-active pyridine benzimidazole ancillary ligand in complex 1 a-Br displayed unique hydrogen atom transfer ability to facilitate electrocatalytic CO 2 conversion at a markedly lower reduction potential than that observed for 1 b-Br. Notably, a one-electron reduction of 1 a-Br yields a structurally characterized H-bonded binuclear Mn(I) adduct (2 a’) rather than the typically observed Mn(0)-Mn(0) dimer, suggesting a novel method for CO 2 activation. Furthermore, combining advanced electrochemical, spectroscopic, and single crystal X-ray diffraction techniques, we demonstrate the use of an H-atom responsive ligand may reveal an alternative, low-energy pathway for CO 2 activation by an earth-abundant metal complex catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A simple-structured benzo[1,2-b:4,5-b’]dithiophene-based molecule as a third component enables organic solar cells with over 18.2% efficiency

In this study, research has shown that ternary strategy is an effective tool for improving the performance of organic solar cells (OSCs) and simple-structured small molecules with low-cost and wide bandgap which broadens the scope of the choice in third components recently attracted the attention of researchers. Herein, a small molecule with benzo[1,2-b:4,5-b’]dithiophene (BDT) core named BR-C12 which mixed well with PM6 has been designed and synthesized. Incorporating BR-C12 as third component into PM6:Y6, BR-C12 exhibits a complementary absorption with PM6 and Y6, promoted exciton dissociation and charge collection, reduced bimolecular recombination, resulting in more ordered molecular packing. The PM6:Y6:BR-C12 (1:1.2:0.1, weight ratio) OSC shows an improved power conversion efficiency (PCE) of 17.02% in comparison to host binary devises (16.42%). In addition, by employing BR-C12 as third component into PM6:L8-BO, the ternary device based on PM6:L8-BO:BR-C12 also achieves significant enhancement in device photovoltaic performance with a PCE of 18.26%. In addition, BR-C12-added ternary devices exhibit improved stability than binary ones. This work presents a method for constructing high-performance ternary OSCs and enriches the abundance of materials for the third components.

14 SOLAR ENERGY↗
DOE OSTI2021

Halide Ion Migration in Perovskite Nanocrystals and Nanostructures

The optical and electronic properties of metal halide perovskites provide insight into the operation of solar cells as well as their long-term operational stability. Halide mobility in perovskite films is an important factor influencing solar cell performance. One can visualize halide ion migration through halide exchange between two nanocrystal suspensions or between physically paired films of two different metal halide perovskites. The ability to tune band gap by varying halide ratios (Cl:Br or Br:I) allows the synthesis of mixed halide perovskites with tailored absorption and emission across the entire visible spectrum. Interestingly, mixed halide (e.g., MAPb(Br 0.5 I 0.5 ) 3 ) films undergo phase segregation to form Br-rich and I-rich sites under steady state illumination. Upon halting illumination, segregated phases mix to restore original mixed halide compositions. Introducing multiple cations (Cs, formamidinium) at the A site or alloying with Cl greatly suppresses halide mobilities. Long-term irradiation of MAPb(Br 0.5 I 0.5 ) 3 films also cause expulsion of iodide leaving behind Br-rich phases. Hole trapping at I-rich sites in MAPb(Br 0.5 I 0.5 ) 3 is considered to be an important step in inducing halide mobility in photoirradiated films. Finally, this Account focuses on halide ion migration in nanocrystals and nanostructured films driven by entropy of mixing in dark and phase segregation under light irradiation.

14 SOLAR ENERGY↗
DOE OSTI2024

Ramifications of X-Site Ion Modification in a Zero-Dimensional Piezoelectric Tetrahalozincate

Using mixtures of A, B, or X site ions in piezoelectric hybrid organic inorganic materials has been shown to be an effective strategy to improve piezoelectric properties. Here, we investigated the effect of increasing Br content within histammonium tetrachlorozincate [HistNH3Zn(Cl x Br 1–x )4] by varying the relative amounts of Cl and Br from x = 0% to 100% on nonlinear optical and piezoelectric properties. We found that the crystal structures were unchanged with Br percentages up to 100%, but the melting point of the materials changed substantially with increasing Br content. On the other hand, the nonlinear optical properties were only moderately affected with increasing Br content. The piezoelectric response of each material was measured and compared with DFT calculated values, both of which agreed that the overall the materials had relatively similar d 33 coefficients. The x = 75% Br compound had the largest magnitude d 33 value at maximum strain at both 29 °C (−97.56 pm/V) and 40 °C (−92.00 pm/V). The observed negative piezoelectric response is a rare trait that was ascribed to the large number of intermolecular interactions between lattice elements, as described by others.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

UV-Induced Reaction Pathways in Bromoform Probed with Ultrafast Electron Diffraction

For many chemical reactions, it remains notoriously difficult to predict and experimentally determine the rates and branching ratios between different reaction channels. This is particularly the case for reactions involving short-lived intermediates, whose observation requires ultrafast methods. The UV photochemistry of bromoform (CHBr 3 ) is among the most intensely studied photoreactions. Yet, a detailed understanding of the chemical pathways leading to the production of atomic Br and molecular Br 2 fragments has proven challenging. In particular, the role of isomerization and/or roaming and their competition with direct C–Br bond scission has been a matter of continued debate. Here, in this work, gas-phase ultrafast megaelectronvolt electron diffraction (MeV-UED) is used to directly study structural dynamics in bromoform after single 267 nm photon excitation with femtosecond temporal resolution. The results show unambiguously that isomerization contributes significantly to the early stages of the UV photochemistry of bromoform. In addition to direct C–Br bond breaking within <200 fs, formation of iso-CHBr 3 (Br-CH-Br-Br) is observed on the same time scale and with an isomer lifetime of >1.1 ps. The branching ratio between direct dissociation and isomerization is determined to be 0.4 ± 0.2:0.6 ± 0.2, i.e., approximately 60% of molecules undergo isomerization within the first few hundred femtoseconds after UV excitation. The structure and time of formation of iso-CHBr 3 compare favorably with the results of an ab initio molecular dynamics simulation. The lifetime and interatomic distances of the isomer are consistent with the involvement of a roaming reaction mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Two- and three-body fragmentation of multiply charged tribromomethane by ultrafast laser pulses

We investigate the two- and three-body fragmentation of tribromomethane (bromoform, CHBr 3 ) resulting from multiple ionization by 28-femtosecond near-infrared laser pulses with a peak intensity of 6 × 10 14 W cm -2 . The analysis focuses on channels consisting exclusively of ionic fragments, which are measured by coincidence momentum imaging. The dominant two-body fragmentation channel is found to be Br + + CHBr 2 +. Weaker HBr + + CBr 2 +, CHBr + + Br 2 +, CHBr 2+ + Br 2 +, and Br + + CHBr 2 2+ channels, some of which require bond rearrangement prior to or during the fragmentation, are also observed. The dominant three-body fragmentation channel is found to be Br + + Br + + CHBr + . This channel includes both concerted and sequential fragmentation pathways, which we identify using the native frames analysis method. We compare the measured kinetic energy release and momentum correlations with the results of classical Coulomb explosion simulations and discuss the possible isomerization of CHBr 3 to BrCHBr–Br (iso-CHBr 3 ) prior to the fragmentation.

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

Materials Data on CdH4(BrO4)2 by Materials Project

CdH4(O4Br)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdH4(O4Br)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded to seven O2- atoms to form distorted corner-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.34–2.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.69 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(BrF5)2 by Materials Project

Ge(BrF5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ge(BrF5)2 ribbons oriented in the (1, 0, 0) direction. Ge is bonded in an octahedral geometry to six F atoms. There is two shorter (1.76 Å) and four longer (1.89 Å) Ge–F bond length. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.78–2.20 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Ge and one Br atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to one Ge and one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BrO3)2 by Materials Project

Sr(O3Br)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10P6BrO24F by Materials Project

Sr10P6O24BrF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.89 Å. Both Sr–Br bond lengths are 3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. The Sr–F bond length is 2.44 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. The Sr–F bond length is 2.44 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.54–2.88 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. Both Sr–Br bond lengths are 3.20 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Both Sr–Br bond lengths are 3.20 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. All P–O bond lengths are 1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrSr6O6 cuboctahedra. All P–O bond lengths are 1.56 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.26 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.29 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one P5+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Br1- is bonded to six Sr2+ and six O2- atoms to form distorted BrSr6O6 cuboctahedra that share corners with six PO4 tetrahedra and faces with two equivalent BrSr6O6 cuboctahedra. F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14PdBr16 by Materials Project

Bi14PdBr16 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two bismuth molecules; one palladium molecule; and one Bi3Br4 ribbon oriented in the (0, 0, 1) direction. In the Bi3Br4 ribbon, there are six inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.53 Å. In the second Bi1+ site, Bi1+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.52 Å. In the third Bi1+ site, Bi1+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.60 Å. In the fourth Bi1+ site, Bi1+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.55 Å. In the fifth Bi1+ site, Bi1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Bi–Br bond distances ranging from 2.77–3.14 Å. In the sixth Bi1+ site, Bi1+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Bi–Br bond distances ranging from 2.75–3.20 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi1+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi1+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Bi1+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi1+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to two Bi1+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to three Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb4(BrO)4 by Materials Project

Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.03–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.99–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.40 Å) and one longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.08–3.56 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are a spread of Pb–Br bond distances ranging from 3.12–3.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and two equivalent Br1- atoms. There are one shorter (3.52 Å) and one longer (3.59 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Pb2+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 is Sylvanite-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are a spread of Li–Br bond distances ranging from 2.57–2.88 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.54–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.97 Å. There are a spread of Li–Br bond distances ranging from 2.59–2.93 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.60–2.81 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.53–2.85 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are a spread of Li–Br bond distances ranging from 2.59–2.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with two equivalent BrLi6 octahedra and edges with four BrLi6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second N3- site, N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with four BrLi6 octahedra and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, edges with two equivalent NLi6 octahedra, and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fourth Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, corners with two equivalent BrLi6 octahedra, and edges with two equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 42–78°. In the fifth Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, corners with two equivalent BrLi6 octahedra, edges with two equivalent NLi6 octahedra, and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 40–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdBr6 by Materials Project

Na3GdBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.96–3.70 Å. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.91–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–Br bond distances ranging from 2.90–3.09 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with six NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Gd–Br bond distances ranging from 2.82–2.85 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Gd3+ atom. In the third Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fourth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the fifth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids. In the sixth Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.

36 MATERIALS SCIENCE↗