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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Photoelectron Spectroscopy and Computational Study on Microsolvated [B 10 H 10 ] 2– Clusters and Comparisons to Their [B 12 H 12 ] 2– Analogues

Microhydrated closo-Boranes have attracted great interests due to their superchaotropic activity related to well-known Hofmeister effect and important applications in biomedical and battery fields. In this work, we report a combined negative ion photoelectron spectroscopy and quantum chemical investigation on hydrated closo-decaborate clusters [B 10 H 10 ] 2- ·nH 2 O (n = 1 – 7) with a direct comparison to their analogues [B 12 H 12 ] 2- ·nH 2 O and free water clusters. A single H 2 O molecule is found sufficient to stabilize the intrinsically unstable [B 10 H 10 ] 2- dianion. The first two water molecules strongly interact with the solute forming B-H···H-O dihydrogen bonds while additional water molecules show substantially reduced binding energies. Unlike [B 12 H 12 ] 2- ·nH 2 O possessing highly structured water network with the attached H 2 O molecules arranged in a unified pattern by maximizing B-H···H-O dihydrogen bonding, distinct structural arrangements of the water clusters within [B 10 H 10 ] 2– ·nH 2 O are achieved with the water cluster networks from trimer to heptamer resembling free water clusters. Such a distinct difference arises from the variations in size, symmetry, and charge distributions between these two dianions. Finally, the present finding again confirms the structural diversity of hydrogen-bonding networks in microhydrated closo-boranes and enrich our understanding of aqueous borate chemistry.

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

Surface-Controlled Conversion of Ammonia Borane from Boron Nitride

“One-pot regeneration”, which is simple regneneration method of ammonia borane (AB) using hydrazine and liquid ammonia, enables conversion of AB from hexagonal boron nitride (h-BN) after milling hydrogenation. Solution 11 B-NMR revealed the presence of AB after NH 3 /N 2 H 4 treatment of milled h-BN (BNH x ) although the yield of AB was less than 5%. The conversion mechanism was clarified as B-H bonds on the h-BN surface created by ball-milling under hydrogen pressure have an ability to form AB, which was confirmed by Thermogravimetry-Residual Gas Analysis (TG-RGA) and Infrared (IR) analysis. The reaction routes are also the same as regeneration route of polyborazylene because intermediates of AB such as (B(NH 2 ) 3 and hydrazine borane were found by solution 11 B-NMR after soaking BNH x in liquid NH 3 and hydrazine, respectively. Because of the fact that all reactions proceed on the h-BN surface and no reaction proceeds when neat h-BN is treated, breaking of B 3 N 3 ring structure and then creation of B-H bond is the key issue to increase conversion yield of AB.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Small Molecule Activation with Intramolecular “Inverse” Frustrated Lewis Pairs

The intramolecular “inverse” frustrated Lewis pairs (FLPs) of general formula 1-BR 2 -2-[(Me 2 N) 2 C=N]-C 6 H 4 (3-6) [BR 2 = BMes 2 (3), BC 12 H 8 , (4), BBN (5), BBNO (6)] were synthesized and structurally characterized by multinuclear NMR spectroscopy and X-ray analysis. Furthermore, these novel types of pre-organized FLPs, featuring strongly basic guanidino units rigidly linked to weakly Lewis acidic boryl moieties via an ortho-phenylene linker, are capable of activating H-H, C-H, N-H, O-H, Si-H, B-H and C=O bonds. 4 and 5 deprotonated terminal alkynes to form the zwitterionic borates 1-(RC≡C-BR 2 )-2-[(Me 2 N) 2 C=NH]-C 6 H 4 (R = Ph, H) and reacted with ammonia, BnNH 2 and pyrrolidine, to generate the adducts 1-(R 2 HN→BR 2 )-2-[(Me 2 N) 2 C=NH]-C 6 H 4 , where the N-H functionality is activated by intramolecular H-bond interactions. In addition, 5 was found to rapidly add across the double bond of H 2 CO, PhCHO and PhNCO to form cyclic zwitterionic guanidinium borates in excellent yields. Likewise, 5 is capable of cleaving H 2 , HBPin and PhSiH 3 to form various amino boranes. Collectively, the results demonstrate that these new types of intramolecular FLPs featuring weakly Lewis acidic boryl and strongly basic guanidino moieties are as potent as conventional intramolecular FLPs with strongly Lewis acidic units in activating small molecules.

08 HYDROGEN↗
DOE OSTI2026

Removal of deuterium retained in boron powder by oxygen or high-temperature bakeout

Fuel retention in dust accumulated in fusion devices is a potential operational hazard. Boronization is one of the leading wall-conditioning candidates for future fusion devices. Fuel retention characteristics of boron dust must be studied to accurately understand the potential hazards of boron dust in fusion devices. We evaluated the retention of deuterium (D) in commercially available boron powder as a proxy for tritium retention in boron dust. Diffuse reflectance infrared Fourier transform spectroscopy revealed that boron powder between 300 and 500 K exposed to neutral hydrogen (H 2 ) gas retains H via B-H bonding. We utilized D 2 exposures of 17,400 L on the boron powder, which led to retention on the order of 0.5 g D per 100 kg B or 1.2 g D per m 2 B, as estimated from temperature programmed desorption measurements. We evaluated how powder bakeouts under ultra-high vacuum (UHV), or in an oxygen (O 2 ) or H 2 gas backfilled environment can remove the retained fuel. Bakeouts below 523 K under UHV exhibited poor D removal, promoting recapture of D 2 present as background gas in the chamber. Higher temperature bakeouts led to the removal of over 80% of the retained D within 3 days (623 K) or 1 h (723 K). Bakeouts at 423 K under an O 2 gas environment removed ∼150% more retained D from the boron powder, when compared to bakeouts conducted under UHV. These results suggest that efficient fuel removal from boron dust can be achieved by high-temperature bakeout (>623 K) or by bakeouts at lower temperature (423 K) under an O 2 environment.

Bakeout↗
DOE OSTI2024

Machine Learning-Guided Exploration of Ternary Metal Borohydrides

We employ deep machine learning (ML) combined with first-principles calculations to explore energetically favorable ternary metal borohydrides. Using La–B–H as a prototype system, we demonstrate that iteratively trained ML models can efficiently screen hundreds of thousands of hypothetical structures and accurately select a small fraction of promising structures and compositions for further studies by first-principles calculations. Such an ML-guided approach dramatically accelerates the pace of materials discovery. A number of new La–B–H ternary compounds with formation energies within 100 meV/atom above the known ternary convex hull are discovered, including a known stable La(BH 4 ) 3 phase. Moreover, by replacing La with Group 1, 2, 3, 13, and 14 elements in the four lowest-energy La–B–H structures from our ML-guided predictions, several low-energy X–B-H (X = Mg, Ca, Sr, Ba, Sc, Y, Ac, Al, Ga, In, Si, Ge, Sn, Pb) compounds are predicted.

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

Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework

The lower limit of metal hydride nanoconfinement is demonstrated through the coordination of a molecular hydride species to binding sites inside the pores of a metal-organic framework (MOF). Magnesium borohydride, which has a high hydrogen capacity, is incorporated into the pores of UiO-67bpy (Zr6O4(OH)4(bpydc)6 with bpydc2- = 2,2'-bipyridine-5,5'- dicarboxylate) by solvent impregnation. The MOF retained its long-range order, and transmission electron microscopy and elemental mapping confirmed the retention of the crystal morphology and revealed a homogeneous distribution of the hydride within the MOF host. Notably, the B-, N-, and Mg-edge XAS data confirm the coordination of Mg(II) to the N atoms of the chelating bipyridine groups. In situ 11B MAS NMR studies helped elucidate the reaction mechanism and revealed that complete hydrogen release from Mg(BH4)2 occurs as low as 200 °C. Sieverts and thermogravimetric measurements indicate an increase in the rate of hydrogen release, with the onset of hydrogen desorption as low as 120 °C, which is approximately 150 °C lower than that of the bulk material. Furthermore, density functional theory calculations support the improved dehydrogenation properties and confirm the drastically lower activation energy for B-H bond dissociation.

Nanoconfinement, Metal Hydrides, Metal-Organic Fra↗
DOE OSTI2025

The B1APF Large Aperture Interaction Region Dipole

Brookhaven National Laboratory is hosting the Electron Ion Collider (EIC). B1APF dipole is the last magnet near the interaction point #6. The longitudinal geometrical space available for this magnet is 1.5 m. The diameter of the coil mandrel is 370 mm. The 3-dimensional coil ends design is particularly challenging because of this large aspect ratio. The coil operating current and operating temperature are 12600 A and 1.9 K respectively. It produces an integrated dipole field of 4.05 Tm. The coil is wound with a NbTi Rutherford cable which is 15.1 mm wide and 1.8 mm thick. The parameters for the 3D end design optimization are obtained after a series of winding tests on a real mandrel with the given cable. In conclusion, this study discusses the latest design based on 1) sensitivity studies on variations in wedge thicknesses and variations in B-H data, and 2) experimental data from the winding trials, analysis and its implementation in the 3D design of this magnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The Effects of Annealing after Equal Channel Angular Extrusion (ECAE) on Mechanical and Magnetic Properties of 49Fe-49Co-2V Alloy

Equal channel angular extrusion (ECAE) of 49Fe-49Co-2V, also known as Hiperco® 50A or Permendur-2V, greatly improves the strength and ductility of this alloy, while sacrificing soft magnetic performance. In this work, ECAE Hiperco specimens were subjected to post-ECAE annealing in order to improve soft magnetic properties. The microstructure, mechanical properties, and magnetic performance are summarized in this study. Annealing begins above 650°C and a steep decline in yield strength is observed for heat treatments between 700 and 840°C due to grain growth and the Hall-Petch effect, although some strength benefit is still observed in fully annealed ECAE material compared to conventionally processed bar. Soft magnetic properties were assessed through B-H hysteresis curves from which coercivity (Hc) values were extracted. Hc decreases rapidly with annealing above 650°C as well, i.e. improved soft magnetic behavior. The observed trend is attributed to annealing and grain growth in this temperature regime, which facilitates magnetic domain wall movement. The coercivity vs. grain size results generally follow the trend predicted in the literature. The magnetic behavior of annealed ECAE material compares favorably to conventional bar, possibly due to mild crystallographic texturing which enhances properties in the post-ECAE annealed material. Overall, this study highlights a definitive tradeoff between mechanical and magnetic properties brought about by post-ECAE annealing and grain growth.

annealing↗
DOE OSTI2020

Materials Data on B13H19 by Materials Project

B5H8(BH)4B4H7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B4H7 clusters, and four B5H8 clusters. In each B4H7 cluster, there are four inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a distorted water-like geometry to two H+0.79+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the second B+1.15- site, B+1.15- is bonded in a distorted water-like geometry to two H+0.79+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the third B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fourth B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are seven inequivalent H+0.79+ sites. In the first H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the second H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the third H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the fourth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the fifth H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the sixth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the seventh H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In each B5H8 cluster, there are five inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the second B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the third B+1.15- site, B+1.15- is bonded in a distorted water-like geometry to two H+0.79+ atoms. There is one shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. In the fourth B+1.15- site, B+1.15- is bonded in a distorted trigonal non-coplanar geometry to three H+0.79+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the fifth B+1.15- site, B+1.15- is bonded in a distorted single-bond geometry to one H+0.79+ atom. The B–H bond length is 1.40 Å. There are eight inequivalent H+0.79+ sites. In the first H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the second H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the third H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the fourth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the fifth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the sixth H+0.79+ site, H+0.79+ is bonded in an L-shaped geometry to two B+1.15- atoms. In the seventh H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom. In the eighth H+0.79+ site, H+0.79+ is bonded in a single-bond geometry to one B+1.15- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4H5 by Materials Project

B4H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B13H17 clusters. In each B13H17 cluster, there are thirteen inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.72 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one B and one H atom. The B–B bond length is 1.79 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.91 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.32 Å. In the fifth B site, B is bonded in a water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the seventh B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the eighth B site, B is bonded in a water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the ninth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the tenth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eleventh B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the twelfth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the thirteenth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are seventeen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a single-bond geometry to one B atom. In the twelfth H site, H is bonded in a single-bond geometry to one B atom. In the thirteenth H site, H is bonded in a single-bond geometry to one B atom. In the fourteenth H site, H is bonded in a single-bond geometry to one B atom. In the fifteenth H site, H is bonded in a single-bond geometry to one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventeenth H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B7H10 by Materials Project

B4H7(BH)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight B4H7 clusters. In each B4H7 cluster, there are four inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are seven inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2H3 by Materials Project

B4H7B2H3(BH)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, eight diborane molecules, and eight B4H7 clusters. In each B4H7 cluster, there are four inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.41 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.40 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the fourth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are seven inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2H5 by Materials Project

B2H5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B2H5 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a distorted tetrahedral geometry to four H atoms. There is two shorter (1.20 Å) and two longer (1.41 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.27 Å) B–H bond length. In the third B site, B is bonded in a distorted tetrahedral geometry to four H atoms. There is two shorter (1.20 Å) and two longer (1.41 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.27 Å) B–H bond length. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10H13 by Materials Project

B3H5B6H7BH crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, sixteen B3H5 clusters, and eight B6H7 clusters. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In each B6H7 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.73 Å. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the third B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H4 by Materials Project

B9H11(BH2)2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B9H11 clusters, and four BH2 clusters. In each B9H11 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted L-shaped geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. In the second B site, B is bonded in a 1-coordinate geometry to five B and one H atom. There are a spread of B–B bond distances ranging from 1.61–1.75 Å. The B–H bond length is 1.49 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. Both B–H bond lengths are 1.28 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.18 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom. In the eighth H site, H is bonded in a bent 120 degrees geometry to two B atoms. In the ninth H site, H is bonded in a distorted L-shaped geometry to two B atoms. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a water-like geometry to two B atoms. In each BH2 cluster, there are two inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H8 by Materials Project

B5H8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B3H5 clusters. In each B3H5 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fourth B site, B is bonded in a distorted L-shaped geometry to one B and two H atoms. The B–B bond length is 1.68 Å. Both B–H bond lengths are 1.37 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.71 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.70 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the seventh B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.71 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the eighth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.70 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the ninth B site, B is bonded in a 5-coordinate geometry to five B atoms. There are fifteen inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in an L-shaped geometry to two B atoms. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to two B atoms. In the eighth H site, H is bonded in a single-bond geometry to one B atom. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fourteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifteenth H site, H is bonded in an L-shaped geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9H11 by Materials Project

(BH)6B3H5 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight diborane molecules, and eight B3H5 clusters. In each B3H5 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H5 by Materials Project

B5H9BH is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B5H9 clusters. In each B5H9 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is one shorter (1.19 Å) and two longer (1.31 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.38 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.

36 MATERIALS SCIENCE↗