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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlB3H14N by Materials Project

AlB3NH13AlB3NH15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AlB3NH13 clusters and four AlB3NH15 clusters. In each AlB3NH13 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form distorted AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.95 Å. There are a spread of Al–H bond distances ranging from 1.80–1.88 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a bent 150 degrees geometry to one Al3+ and one H+0.57+ atom. The N–H bond length is 1.03 Å. There are thirteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In each AlB3NH15 cluster, Al3+ is bonded to one N2- and six H+0.57+ atoms to form AlH6N pentagonal bipyramids that share edges with three BH4 tetrahedra. The Al–N bond length is 1.99 Å. There are a spread of Al–H bond distances ranging from 1.81–1.94 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the third B3- site, B3- is bonded to four H+0.57+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6N pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. N2- is bonded in a distorted tetrahedral geometry to one Al3+ and three H+0.57+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the second H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the seventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fourteenth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one B3- atom. In the fifteenth H+0.57+ site, H+0.57+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a distorted trigonal non-coplanar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.76–1.91 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN2O3 by Materials Project

(Hg3N5O9)2N2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional and consists of four ammonia molecules and one Hg3N5O9 framework. In the Hg3N5O9 framework, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N2+ and two equivalent O2- atoms. Both Hg–N bond lengths are 2.08 Å. Both Hg–O bond lengths are 2.87 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. In the second N2+ site, N2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH2C4(S3N2)2 by Materials Project

CdC4H2(N2S3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CdC4H2(N2S3)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Cd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.76 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.69 Å) and one longer (1.74 Å) C–S bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH8C2N4(ClO2)2 by Materials Project

CoC2N4H8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC2N4H8(O2Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.42 Å. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. 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 0.99 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 N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2C4(S3N2)2 by Materials Project

ZnC4H2(N2S3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two ZnC4H2(N2S3)2 sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Zn–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.76 Å) C–S bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHS(NO)4 by Materials Project

CuHS(NO)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CuHS(NO)4 clusters. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N2+, one H1+, and one O2- atom. Both Cu–N bond lengths are 1.95 Å. The Cu–H bond length is 1.51 Å. The Cu–O bond length is 1.84 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one N2+ atom. The N–N bond length is 1.11 Å. In the second N2+ site, N2+ is bonded in a distorted linear geometry to one Cu1+ and one N2+ atom. H1+ is bonded in a single-bond geometry to one Cu1+ atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN2 by Materials Project

CN2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. C4+ is bonded to four N2- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.35 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BrN3)2 by Materials Project

CuN6(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuN6 ribbons oriented in the (0, 0, 1) direction. In each CuN6 ribbon, Cu2+ is bonded in a linear geometry to two equivalent N2- atoms. Both Cu–N bond lengths are 1.83 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.65 Å. In the second N2- site, N2- is bonded in a 4-coordinate geometry to four N2- atoms. Both N–N bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S3N by Materials Project

NS3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four hydrogen sulfide molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.56 Å) and one longer (1.65 Å) N–S bond length. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two N2- atoms. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrN2 by Materials Project

ZrN2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight N2- atoms. There are a spread of Zr–N bond distances ranging from 2.17–2.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to four equivalent Zr4+ and one N2- atom. The N–N bond length is 1.47 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four equivalent Zr4+ and one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a trigonal planar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.77–1.88 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Overview of Collaborative Research Between UNICAMP in Brazil and Fermilab in Cryogenics

The Long-Baseline Neutrino Facility (LBNF) situated at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, serves as the host for the Deep Underground Neutrino Experiment (DUNE), employing cryostats with nearly 70,000 metric tons of high purity liquid argon (LAr). The integrity of LAr quality is pivotal in determining the electron lifetime within DUNE, directly impacting its signal-to-noise ratio. Specifically, Far Detector 1 (FD-1) in cryostat 1 requires an electron lifetime over 3 ms within its 3.5 m drift, corresponding to less than 100 parts-per-trillion (ppt) Oxygen equivalent contamination. Far Detector 2 (FD-2) in cryostat 2 demands over 6 ms electron lifetime within its 6.0 m drift, corresponding to less than 50 ppt Oxygen equivalent contamination. Nitrogen (N2) absorption of LAr scintillation light, known as quenching, necessitates N2 contamination in LAr to remain below 1 ppm to minimize photon loss and enhance energy reconstruction. Studies indicate that at 1 ppm N2, approximately 20% of scintillation light is lost, highlighting the importance of minimizing N2 contamination. Brazil State University of Campinas's (UNICAMP) contribution to LBNF focuses on developing argon purification and regeneration for DUNE FD-1 and FD-2. To that effect, they constructed a test facility to perform studies on LAr purification at a smaller scale, the Purification Liquid Argon Cryostat (PuLArC) with approximately 90 liters of LAr. One of the filtration materials was considered and tested Li-FAU molecular sieve. Value engineering on argon purification media was conducted, leading to the identification of Li-FAU zeolite's ability to effectively capture N2 impurities during LAr circulation. Testing at UNICAMP's PuLArC facility demonstrated that 1 kg of Li-FAU is capable of reducing N2 contamination from 20-50 ppm to 0.1-1.0 ppm within 1-2 hours of circulation. In October 2023, testing at the Iceberg cryostat in Fermilab's Noble Liquid Test Facility (NLTF), with approximately 2,625 liters of LAr, confirmed the efficacy of 3 kg of Li-FAU in reducing N2 contamination from ~ 5 ppm of injected N2 down to less than 1 ppm over 96-hour cycles, showcasing its potential for larger-scale LAr cryostats. Further tests are planned to validate Li-FAU's use as a possible alternative to Molecular Sieve 4A in LBNF-DUNE and related liquid argon experiments. This contribution will describe how the research was performed and present the test setups and results in detail. This advancement not only has the potential to enhance DUNE's precision but also to elevate liquid argon experiments globally, showcasing the power of international scientific collaboration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Catalytic Ambient Temperature Dinitrogen Conversion to a Bis(silyl)amine by Mononuclear Group 4 Aryloxide Complexes

The homogeneous conversion of ambient dinitrogen to amine products via the N2 reduction reaction (N2RR) remains a prized yet challenging feat for d-block complexes and is scarcely reported for f-block complexes. New, mononuclear TiIV and ZrIV aryloxide complexes Ti(DP)2 (1Ti), Zr(DP)2 (1Zr), and DP = [2-(OC6H2-2-tBu,4-Me)2CHPh] produce up to 51 eq. and up to 7.0 eq. of HN(SiMe3)2 per Ti/Zr, from N2, K0, weak acid, and chlorotrimethylsilane. Complex 1Ti exhibits more than double the activity toward N2-silylation of any previously reported Ti N2RR catalyst and can also catalyze the formation of up to 19 eq. of NH3, a new feature in early metal N2RR chemistry. The mononuclear 1Zr is the most active Zr catalyst for N2-silylation to date. [KSm(DP)2(THF)3] (1Sm), the mononuclear analogue of our previously reported dinuclear A-Sm complex, displays only stoichiometric N2-silylation due to its vulnerability to deleterious side reactions. DFT calculations confirm the catalysis can proceed via a monomeric Ti complex with a terminally bound, activated N2, agreeing with experimental 1H DOSY NMR measurements; the N-H bond is formed first, directing the catalyst selectivity. The isolable reduction product [K3(THF)Ti(DP)(DP-)(N2)] is also an active catalyst, and an intermediate in the calculated cycle.

Hernandez, Matthew↗
DOE OSTI2020

Materials Data on BNCl by Materials Project

BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Feasibility of Nitrogen as a Carrier Gas for Inconel Cold Spray in Hydropower Application

Cold spray deposition of Inconel nickel alloys has emerged as a promising strategy for mitigating cavitation erosion in hydropower facilities. Most prior developments employ helium (He) as the carrier gas because it enables high particle velocities and the formation of dense coatings. However, He is nearly two orders of magnitude more expensive than nitrogen (N2), which limits its widespread adoption in the hydropower sector. Although He-based cold spray can be justified for high value repairs, the lower cost and broad availability of N2 make it an attractive alternative. This study assesses the feasibility of N2-based cold spray of Inconel 625 powders for hydropower applications. Cavitation erosion testing shows that He-based coating exhibits cavitation resistance of ~398% relative to the 304L stainless steel (SS304L) substrate. In contrast, N2-based coating shows substantially lower cavitation resistance, reaching only ~69% of the SS304L substrate, even when higher carrier gas temperature and pressure are applied. When the Inconel 625 powder size is reduced from 44 to 22 µm under N2-based cold spray conditions, cavitation resistance increases significantly to ~148% of the SS304L substrate. Additional improvement can be obtained by incorporating fine chromium carbide powders into the feedstock, resulting in cavitation resistance of ~172% of the SS304L substrate. Overall, with optimized feedstock design, N2-based cold spray offers a practical and cost-effective approach for producing cavitation resistant coatings on hydropower components, although He-based cold spray continues to deliver higher cavitation resistance.

Wang, Tianhao↗
DOE OSTI2020

Materials Data on S2NO by Materials Project

ONS2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ONS2 clusters. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8H10N by Materials Project

(BH)3B5NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B5NH7 clusters. In each B5NH7 cluster, there are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.70 Å) B–H bond length. In the third B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.76 Å) B–H bond length. In the fourth B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.18 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted water-like geometry to two H+0.80+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. N2- is bonded in a 1-coordinate geometry to four B+0.75- and one H+0.80+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N2- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to three B+0.75- atoms.

36 MATERIALS SCIENCE↗