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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2O2 by Materials Project

Na2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Na–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six Na and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded to six Na and one O atom to form a mixture of distorted corner, edge, and face-sharing ONa6O pentagonal bipyramids. The O–O bond length is 1.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KS by Materials Project

SK1 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are four shorter (3.17 Å) and two longer (3.25 Å) K–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 7-coordinate geometry to six K1+ and one S1- atom. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded in a 7-coordinate geometry to six K1+ and one S1- atom. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP by Materials Project

CaP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Ca–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.25 Å. In the second P2- site, P2- is bonded in a 7-coordinate geometry to six Ca2+ and one P2- atom. The P–P bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6P by Materials Project

B6P is T-50 Boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to five B and one P atom. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. The B–P bond length is 1.92 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.74 Å) and two longer (1.88 Å) B–B bond length. P is bonded in a distorted tetrahedral geometry to three equivalent B and one P atom. The P–P bond length is 2.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6As by Materials Project

B6As is T-50 Boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first 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 1.78–1.91 Å. In the second B site, B is bonded in a 6-coordinate geometry to five B and one As atom. Both B–B bond lengths are 1.73 Å. The B–As bond length is 2.01 Å. As is bonded in a distorted tetrahedral geometry to three equivalent B and one As atom. The As–As bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP by Materials Project

SrP is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are two shorter (3.12 Å) and four longer (3.20 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are four shorter (3.05 Å) and two longer (3.12 Å) Sr–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to six Sr2+ and one P2- atom to form a mixture of distorted face, edge, and corner-sharing PSr6P pentagonal bipyramids. The P–P bond length is 2.26 Å. In the second P2- site, P2- is bonded to six Sr2+ and one P2- atom to form a mixture of distorted face, edge, and corner-sharing PSr6P pentagonal bipyramids. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbS by Materials Project

RbS is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are two shorter (3.40 Å) and four longer (3.52 Å) Rb–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to six Rb1+ and one S1- atom to form a mixture of distorted face, edge, and corner-sharing SRb6S pentagonal bipyramids. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded to six Rb1+ and one S1- atom to form a mixture of distorted face, edge, and corner-sharing SRb6S pentagonal bipyramids. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSe by Materials Project

RbSe is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are four shorter (3.47 Å) and two longer (3.54 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are two shorter (3.54 Å) and four longer (3.63 Å) Rb–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.43 Å. In the second Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2O2 by Materials Project

K2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.65 Å) and two longer (2.77 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) K–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six K and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded to six K and one O atom to form a mixture of distorted face, edge, and corner-sharing OK6O pentagonal bipyramids. The O–O bond length is 1.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se2N by Materials Project

(KSe)4N2 is alpha boron-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one KSe framework. In the KSe framework, K1+ is bonded in a 6-coordinate geometry to six equivalent Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.48 Å. Se+1.50- is bonded in a 7-coordinate geometry to six equivalent K1+ and one Se+1.50- atom. The Se–Se bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ion-Specific Precipitation of Extractants Enables Rare-Earth Separation and Wastewater Remediation from Solvent Extraction of Critical Elements

The increasing demand for rare-earth elements (REEs) necessitates sustainable recovery strategies, particularly from secondary sources, such as electronic waste. Solvent extraction is the primary industrial method for REE separation; however, the unintentional dissolution of extractants into wastewater poses serious environmental risks, leading to organic contamination and process inefficiencies. Existing wastewater treatment methods struggle to remove these persistent pollutants, underscoring the need for innovative recovery approaches. Herein, we present a ligand-mediated precipitation strategy that simultaneously recovers REEs and removes dissolved extractants from solvent extraction wastewater. We show that residual extractants in the aqueous phase can selectively bind REEs, inducing their precipitation while leaving transition metals in solution. By integrating FTIR spectroscopy, EDS, XPS, EXAFS, and SAXS, we elucidate the mechanism of ion-specific precipitation and the local coordination environment of metal ions in the precipitate. Importantly, we demonstrate that the precipitated extractants can be efficiently recovered and reused, providing a closed-loop solution that enhances sustainability. Applying this method to leachates from samarium–cobalt (Sm–Co) and neodymium–iron–boron (NdFeB) mixed magnets, we achieve highly selective REE precipitation under mild conditions, demonstrating a scalable and cost-effective pathway for REE recovery, wastewater purification, and extractant recycling. In conclusion, by integrating element-specific ligand-mediated precipitation with extractant reuse, this work offers a transformative approach to REE separation that reduces the environmental impact while improving resource efficiency.

E-waste↗
DOE OSTI2020

Materials Data on Co3Te(MoO7)6 by Materials Project

(CoO6)3Te(MoO4)6 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen cobalt;hexahydrate molecules and six Te(MoO4)6 clusters. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Platinum complexes of a boron-rich diphosphine ligand

Continuing herein, we describe the preparation, characterization, and reactivity of two Pt II bis-hydrocarbyl complexes containing the 1,2-bis(di(3-dicyclohexylboraneyl)propylphosphino)ethane (P 2 B Cy 4 ) ligand. These scaffolds are readily accessed from four-fold hydroboration of 1,2-bis(diallylphosphino)ethane Pt II precursors. The electrophilcity of such frameworks is showcased by facile coordination of the strong Lewis base, 4-N,N-dimethylaminopyridine (DMAP). Thermolysis reactions of [Pt(P 2 B Cy 4 )(R) 2 ] (R = CH 3 or Ph) show enhanced (and divergent) reactivity when compared to their “all-alkyl” diphosphine counterparts, implicating involvement of the pendant borane groups. This behaviour is attenuated by protection of these units with DMAP.

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

Materials Data on B by Materials Project

B is T-50 Boron structured and crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a distorted trigonal pyramidal geometry to four equivalent B atoms. All B–B bond lengths are 1.70 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 1.72–1.83 Å. In the third 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 1.71–1.82 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.74 Å) and two longer (1.80 Å) B–B bond length. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.78 Å) and one longer (1.86 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B by Materials Project

B is beta Boron structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are fifteen inequivalent B sites. In the first 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 1.75–1.77 Å. In the second B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.76–1.88 Å. In the third 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 1.69–1.86 Å. In the fourth 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 1.70–1.85 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.64 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a distorted q6 geometry to nine B atoms. There is three shorter (1.73 Å) and three longer (1.85 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six equivalent B atoms. All B–B bond lengths are 1.73 Å. In the eighth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and one longer (1.83 Å) B–B bond length. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.78 Å. In the eleventh B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.82 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.76–2.01 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) B–B bond length. In the fifteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4BTe8 by Materials Project

Ta4BTe8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of two boron molecules and one TaTe2 framework. In the TaTe2 framework, there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.77–2.90 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.79–2.98 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta+3.25+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.25+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB(CN)4 by Materials Project

K(CN)4B crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one K(CN)4 framework. In the K(CN)4 framework, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent N3- atoms. There are four shorter (2.95 Å) and four longer (3.24 Å) K–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unveiling X-ray absorption signatures of boron nitride via first-principles simulation and machine learning

Boron nitride (BN) allotropes hold great promise in many advanced applications ranging from optical and photonic devices to energy storage and battery systems to tribological components. The diverse functionalities of this material stem from BN’s highly tunable structural and electronic properties, which are governed by the versatile boron–nitrogen bonding configurations. Exploring the structural landscape of BN can unveil novel structures possessing unique properties suited for specific applications, therefore accelerating the design of next-generation advanced functional materials. In this work, we leverage boron K-edge X-ray absorption spectroscopy (XAS) as an effective probe for local structural features and chemical environments. A total of 210 BN crystal structures are generated via analogies to the extensive array of carbon allotropes, and XAS is simulated for each unique local motif within the resulting collection of structures. A mapping between structural features and spectral signatures was established by synergizing first-principle simulations with data-driven based post-analysis approaches. Specifically, we developed a neural network model that can satisfactorily predict spectra line shapes from local structural descriptors. Toward automatic spectroscopic interpretation of any new BN structures, supervised machine learning models, trained on this structure–spectrum dataset, can accurately infer local coordination environments from simulated XAS, highlighting the strength of this unique approach of combining high-fidelity first-principles simulation and machine-learning to accelerate target design of novel BN materials via rational understanding of local structure-spectrum correlations.

36 MATERIALS SCIENCE↗