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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 RuX 6 (X=Cl or Br), MA 2 MRuX 6 (M=Na, K or Ag; X=Cl or Br) and MA 3 Ru 2 X 9 (X=Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 RuX 6 with Ru 4+ crystallize in the trigonal space group R3¯m and can be described as vacancy-ordered double-perovskites. The ordered compounds MA 2 MRuX 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and RuX 6 face-shared octahedra forming linear chains in the trigonal P3¯m space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face-sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature-dependent behavior has been compared with the predictions of the appropriate Kotani models.

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

Three exceptions to the Grossman-Nir bound

A bstract We show that the Grossman-Nir (GN) bound, Br( K L → $$ {\pi}^0\nu \overline{\nu} $$ π 0 ν ν ¯ ) ≤ 4 . 3 Br( K + → $$ {\pi}^{+}\nu \overline{\nu} $$ π + ν ν ¯ ), can be violated in the presence of light new physics with flavor violating couplings. We construct three sample models in which the GN bound can be violated by orders of magnitude, while satisfying all other experimental bounds. In the three models the enhanced branching ratio Br( K L → π 0 + inv) is due to K L → π 0 Φ 1, K L → π 0 Φ 1 Φ 1 , K L → $$ {\pi}^0{\psi}_1{\overline{\psi}}_1 $$ π 0 ψ 1 ψ ¯ 1 transitions, respectively, where Φ 1 ( ψ 1 ) is a light scalar (fermion) that escapes the detector. In the three models Br( K + → π + + inv) remains very close to the SM value, while Br( K L → π 0 + inv) can saturate the present KOTO bound. Besides invisible particles in the final state (which may account for dark matter) the models require additional light mediators around the GeV-scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

LaBr 3 : Ce self-activation analysis for measuring fast neutron fields

Measurement of the fast neutron production rate in deuterium–tritium (D–T) fusion reactions is important for applications such as active interrogation, fusion diagnostics, and borehole logging. Such measurements are typically performed by neutron activation analysis of metal foils, especially copper. Copper foil activation analysis requires efficiency and energy calibrations of the detector used to measure the foil, and it relies on the detection of 511 keV gamma rays, which are prominent in the active background when neutrons are being produced. Alternatives, such as 79m Br produced by inelastic neutron scattering on 79 Br, are limited by short half-life, low-energy gamma emission, and inability to selectively measure D–T neutrons. This work describes a novel alternative approach to measure ≳10 MeV neutron fields based on self-activation analysis of a LaBr 3 :Ce detector. The activity of 78 Br, the activation product of the 79 Br(n,2n) 78 Br reaction, is used to determine the neutron flux and infer the neutron production rate. We experimentally demonstrate the method with a cylindrical LaBr 3 :Ce crystal with a diameter and height of 3.81 cm that was placed at an ~18 cm distance from the neutron production point, at a 90° angle with respect to the deuteron beam in a D–T neutron generator. Operating voltage and current of the generator were adjusted to evaluate the technique’s performance over a nominal generator output range of approximately (1 - 9) x 10 7 n/s. The neutron output obtained from LaBr 3 :Ce activation agrees to within three standard deviations of the output obtained using copper activation. The self-activation technique can be conveniently employed in a variety of applications to simplify measurements of fast neutrons produced in D–T fusion reactions.

Active interrogationLaBr3↗
DOE OSTI2025

Data-Driven Mapping of the Cesium Cadmium Bromide Phase Space Utilizing a Soft-Chemistry Approach

Soft-chemistry techniques provide a versatile approach to synthesizing inorganic materials under mild conditions, enabling access to compositions and structures that are challenging to achieve through traditional thermodynamically driven solid-state methods. However, these solution-based routes often result in phase competition, requiring precise control over reaction conditions to achieve selective product formation. While one-variable-at-a-time (OVAT) approaches have traditionally been used for phase selection, data-driven strategies are emerging as more efficient methods for navigating complex synthetic spaces. Ternary metal halides, such as cesium cadmium bromides (Cs–Cd–Br), are of growing interest due to their potential in wide and ultrawide band gap applications. Unlike the well-studied cesium lead halide phases, the compositional diversity and solution-based synthesis of ternary Cs–Cd–Br phases remain largely unexplored. This study systematically investigates the synthetic phase space of the Cs–Cd–Br system by constructing a data-driven phase map. Using a common set of precursors and a standardized experimental procedure, we successfully synthesize all four known Cs–Cd–Br phases—CsCdBr 3 , Cs 2 CdBr 4 , Cs 3 CdBr 5 , and Cs 7 Cd 3 Br 13 —each exhibiting distinct structures, morphologies, and optical properties. Our findings highlight the potential of soft-chemistry methods for expanding the library of ternary metal halides and provide key insights into the thermodynamic and kinetic factors governing phase formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Boosting the Oxygen Evolution Reaction by Tuning the Interfacial Iron Adsorption on Layered Double Hydroxide

Understanding the interaction between ions in the electrolyte and electrode materials plays an important role in optimizing the water electrolysis performance for hydrogen production. Herein, the synergistic effect of iron (Fe) in the electrolyte and interlayer anions within the layered structure on the oxygen evolution reaction (OER) has been investigated by combining material synthesis with controlled structure, multiple characterization techniques, and first-principles calculations. Nickel aluminum layered double hydroxides (NiAl-LDHs) with different interlayer anions (CO 3 2– , Cl – , and Br – ) show similar oxygen evolution activity in the absence of Fe species in the electrolyte. The addition of Fe into the electrolyte results in improved performance for all of the NiAl-LDHs, following the rank LDH-Br > LDH-Cl > LDH-CO 3 , under all of the conditions with varied concentration of Fe. X-ray absorption spectroscopy and identical location electron microscopy analyses show that the LDH structure remains unchanged after the OER activity test, while in situ stationary probe rotating disk electrode inductively coupled plasma mass spectrometry (SPRDE-ICP-MS) measurements show partial dissolution of the intercalating halide ions during cycling, with less dissolution for Br-intercalated materials. Insights from theoretical calculations demonstrate the thermodynamic preference of Br – to remain intercalated in the presence of Fe, while the stronger adsorption of Fe(OH) 3 species on the LDH-Br sample promotes the OER activity. In conclusion, these results provide mechanistic insights into the rational design of active layered materials with an enhanced OER performance for efficient water electrolysis.

58 GEOSCIENCES↗
DOE OSTI2022

Harvesting krypton isotopes from the off-gas of an irradiated water target to generate 76Br and 77Br

Abstract A flowing-water target was irradiated with a 150 MeV/nucleon beam of 78 Kr at the National Superconducting Cyclotron Laboratory to produce 77 Kr and 76 Kr. Real-time gamma-imaging measurements revealed the mass transport of the krypton radioisotopes through the target-water processing, or “isotope harvesting”, system. The production rates were determined to be 2.7(1) × 10 –4 nuclei of 76 Kr and 1.18(6) × 10 –2 nuclei of 77 Kr formed per incident 78 Kr ion. Utilizing an off-gas processing line as part of the isotope harvesting system, a total of 7.2(1) MBq of 76 Kr and 19.1(6) MBq of 77 Kr were collected in cold traps. Through the decay, the daughter radionuclides 76 Br and 77 Br were generated and removed from the traps with an average efficiency of 77 ± 12%. Due to the differences in half-lives of 76 Kr and 77 Kr, it was possible to isolate a pure sample of 76 Br with 99.9% radionuclidic purity. The successful collection of krypton radioisotopes to generate 76 Br and 77 Br demonstrates the feasibility of gas-phase isotope harvesting from irradiated accelerator cooling-water. Larger-scale collections are planned for collecting by-product radionuclides from the Facility for Rare Isotope Beams.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures

Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA) 3 Bi 2 Cl 12 ·H 2 O, (TMEDA) 3 Bi 2 Br 12 ·H 2 O, (TMEDA) 3 Sb 2 Br 12 ·H 2 O, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O [TMEDA = N,N,N'·trimethylethylenediamine]. (TMEDA) 3 M 2 X 12 ·H 2 O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P2 1 /n, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O crystallizes in the orthorhombic space group Pnma. (TMEDA) 3 M 2 X 12 possesses a zero-dimensional structure with the metal halide ions of [MBr 6 ] 3- isolated by the organic TMEDA 2+ cations. Interestingly, the (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O structure consists of a combination of corner-connected octahedra [Sb 4 Cl 18 ] 6- and edge-shared [Sb 2 Cl 10 ] 4- , which is quite rare. The light emission of all these compounds was measured, and (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ~150 nm originating from self-trapped excitons. In conclusion, this work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

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

Production of Radiohalogens: Bromine and Astatine for Imaging and Therapy

Over the course of this two year grant, we have developed and optimized new methods for the production of clinical quality 76 Br, 77 Br, and 80m Br at the University of Wisconsin. This includes the synthesis of a novel isotopically enriched cobalt-selenium intermetallic compound, its fabrication into robust cyclotron targets, and the chemical isolation of the resulting bromine radionuclide. Compared with the previous state-of-the-art, these methods demonstrate a six-times larger 76 Br and three-times larger 77 Br production capacity for a 3-hour cyclotron irradiation. Additionally, the cyclotron targets are exceptionally robust to this process, allowing for their reuse for dozens of radiobromine productions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Impact of Boron-Containing Lubricant Additive on Three-Way Catalyst Reactivity and Physicochemical Properties

Boron-containing compounds are one of the lubricant additive options due to their suitable properties for additives and have been used as commercial lubricant additives. In the present study, the impact of a boron-containing lubricant oil additive, AR9100 (BR), on Pd/Rh-based three-way catalyst (TWC) performance is investigated, and the results are compared with the baseline no-additive (NA) case and the industry standard zinc dialkyl-dithiophosphate (ZDDP) results. Accelerated engine aging is performed using a genset to expose the catalysts to lubricant additives at high temperatures. All aged TWC samples are investigated for reactivity in a bench-flow reactor and characterized using a variety of analytical techniques. Compared with the no-additive case, the temperatures of 90% conversion (T 90 ) of NO, CO, C 3 H 6 , and C 3 H 8 for the ZDDP-aged TWC sample increased by 34, 30, 37, and 48 °C. However, the T 90 of all gas species for the BR-aged TWC sample are similar to the NA-aged TWC sample. Additionally, a significant decrease in water–gas shift reactivity and oxygen storage capacity is observed in the ZDDP-aged sample, but not in the BR-aged sample. Inductively coupled plasma-optical emission spectrometry (ICP-OES) analysis and electron probe microanalysis (EPMA) maps of accelerated engine aging samples show the presence of phosphorus and boron in ZDDP- and BR-aged TWC samples, respectively. However, no boron-related peaks are observed in the X-ray diffraction (XRD) pattern of the BR-aged TWC sample, which may exist in the form of an amorphous phase.

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

Materials Data on Hg6S4Br3Cl by Materials Project

Hg6S4Br3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.46 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.84 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form distorted HgS2Br3 square pyramids that share corners with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedral tilt angles are 66°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.97–3.29 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.83 Å. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg6S4IBr2Cl by Materials Project

Hg6S4IBr2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.43 Å) and one longer (3.64 Å) Hg–I bond lengths. There are one shorter (3.15 Å) and one longer (3.35 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.50 Å. There are one shorter (3.27 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.62 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two S2-, two equivalent I1-, and two Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Hg–I bond lengths. There are one shorter (3.16 Å) and one longer (3.30 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2-, two equivalent Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.48 Å. There are one shorter (3.20 Å) and one longer (3.64 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. I1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg2+ atoms. Cl1- is bonded in a water-like geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PbBr5 by Materials Project

Tl3PbBr5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.76 Å. In the second Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share corners with four equivalent PbBr7 pentagonal bipyramids, an edgeedge with one PbBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, and a faceface with one PbBr7 pentagonal bipyramid. There are a spread of Tl–Br bond distances ranging from 3.35–3.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.34–3.86 Å. Pb2+ is bonded to seven Br1- atoms to form PbBr7 pentagonal bipyramids that share corners with four equivalent TlBr7 pentagonal bipyramids, an edgeedge with one TlBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, and a faceface with one TlBr7 pentagonal bipyramid. There are a spread of Pb–Br bond distances ranging from 2.96–3.38 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with five BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, edges with three BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with two BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–73°. In the third Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, edges with three BrTl5Pb pentagonal pyramids, faces with two equivalent BrTl4Pb2 octahedra, and faces with two BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–45°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl5Pb pentagonal pyramid, faces with two equivalent BrTl4Pb2 octahedra, and faces with three BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–44°. In the fifth Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with seven BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with three BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5BrO2 by Materials Project

(H2O)2HBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.26 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb9(Br5O2)2 by Materials Project

Pb9(O2Br5)2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are one shorter (2.77 Å) and four longer (3.11 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Br bond distances ranging from 2.91–3.82 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.40 Å. There are one shorter (3.54 Å) and one longer (3.59 Å) Pb–Br bond lengths. O2- is bonded to four Pb2+ and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing OPb4Br tetrahedra. The O–Br bond length is 3.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to eight Pb2+ and four equivalent O2- atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaBr3 by Materials Project

LiGaBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Li–Br bond distances ranging from 2.72–2.97 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Li–Br bond distances ranging from 2.82–2.94 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ga–Br bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInBr3 by Materials Project

KInBr3 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one KInBr3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.63 Å. In the second K1+ site, K1+ is bonded in a distorted octahedral geometry to six Br1- atoms. All K–Br bond lengths are 3.39 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.64 Å. In the second In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one In2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5C2Br9 by Materials Project

La5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.35 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 2.94–3.37 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to one C3- and four Br1- atoms. The La–C bond length is 2.36 Å. There are a spread of La–Br bond distances ranging from 2.98–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one C3- and six Br1- atoms. The La–C bond length is 2.30 Å. There are a spread of La–Br bond distances ranging from 3.11–3.54 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(SBr)2 by Materials Project

Hg3(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.58 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.21–3.48 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form a mixture of distorted edge and corner-sharing HgS2Br3 square pyramids. The corner-sharing octahedral tilt angles are 64°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.94–3.38 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Br bond distances ranging from 3.01–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms.

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