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At least 1,477 records · Page 82
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DOE OSTI2020

Materials Data on LaSn3Ru by Materials Project

LaRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All La–Ru bond lengths are 3.49 Å. There are eight shorter (3.44 Å) and four longer (3.45 Å) La–Sn bond lengths. In the second La site, La is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All La–Sn bond lengths are 3.48 Å. Ru is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.71 Å. Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnBi by Materials Project

K2SnBi crystallizes in the orthorhombic Pbcm 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 four equivalent Sn and four equivalent Bi atoms. There are two shorter (3.88 Å) and two longer (4.09 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.62–3.90 Å. In the second K site, K is bonded in a 2-coordinate geometry to four equivalent Sn and four equivalent Bi atoms. There are two shorter (3.95 Å) and two longer (4.05 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–3.89 Å. Sn is bonded to eight K, two equivalent Sn, and two equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing SnK8Sn2Bi2 cuboctahedra. Both Sn–Sn bond lengths are 3.32 Å. Both Sn–Bi bond lengths are 3.08 Å. Bi is bonded in a 10-coordinate geometry to eight K and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CaSn6 by Materials Project

Na4CaSn6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to eight equivalent Sn atoms. There are four shorter (3.35 Å) and four longer (3.66 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Na–Sn bond lengths are 3.27 Å. Ca is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.34 Å) and six longer (3.63 Å) Ca–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to five Na, two equivalent Ca, and three equivalent Sn atoms. There are two shorter (3.02 Å) and one longer (3.05 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sn3Au by Materials Project

Na2AuSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to two equivalent Au and eight equivalent Sn atoms. Both Na–Au bond lengths are 3.19 Å. There are four shorter (3.44 Å) and four longer (3.46 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (3.28 Å) and six longer (3.71 Å) Na–Sn bond lengths. Au is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent Sn atoms. All Au–Sn bond lengths are 2.76 Å. Sn is bonded in a 1-coordinate geometry to six Na, one Au, and three equivalent Sn atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn5 by Materials Project

BaSn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to fourteen Sn atoms. There are two shorter (3.59 Å) and twelve longer (3.79 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Ba and four equivalent Sn atoms. There are one shorter (2.98 Å) and three longer (3.16 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a linear geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10EuSn12 by Materials Project

Na10EuSn12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to one Eu and nine equivalent Sn atoms. The Na–Eu bond length is 3.81 Å. There are three shorter (3.42 Å) and six longer (3.57 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to four equivalent Sn atoms to form corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.23 Å. Eu is bonded in a 12-coordinate geometry to four equivalent Na and twelve equivalent Sn atoms. All Eu–Sn bond lengths are 3.48 Å. Sn is bonded in a 9-coordinate geometry to five Na, one Eu, and three equivalent Sn atoms. There are one shorter (2.91 Å) and two longer (3.01 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSn3Ru by Materials Project

CeRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Ce–Ru bond lengths are 3.48 Å. There are eight shorter (3.41 Å) and four longer (3.45 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Ce–Sn bond lengths are 3.48 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.71 Å. Sn is bonded in a 2-coordinate geometry to four Ce, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.06 Å) and two longer (3.14 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe8Sn3O20 by Materials Project

Ba3Fe8Sn3O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.78 Å) and four longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three SnO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 1.80–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Sn–O bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OBaSn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and two Sn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Te by Materials Project

(Sn)2SnTe is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sn sheets oriented in the (0, 0, 1) direction and two SnTe sheets oriented in the (0, 0, 1) direction. In each Sn sheet, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. All Sn–Sn bond lengths are 3.25 Å. In each SnTe sheet, Sn is bonded in a square co-planar geometry to four equivalent Te atoms. All Sn–Te bond lengths are 3.25 Å. Te is bonded in a square co-planar geometry to four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSn3 by Materials Project

YSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Sn atoms to form a mixture of edge, face, and corner-sharing YSn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.50 Å) Y–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Y atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe2Cu6(SnS4)3 by Materials Project

Fe2Cu6Zn(SnS4)3 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Sn–S bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe3+, two Cu1+, and one Sn+3.33+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the second S2- site, S2- is bonded to one Fe3+, two Cu1+, and one Sn+3.33+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn+3.33+ atom to form corner-sharing SZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnAu by Materials Project

CaAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) Ca–Au bond lengths. There are four shorter (3.30 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are two shorter (3.24 Å) and four longer (3.35 Å) Ca–Au bond lengths. There are two shorter (3.42 Å) and four longer (3.43 Å) Ca–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Sn atoms. The Au–Au bond length is 3.28 Å. There are two shorter (2.79 Å) and one longer (2.80 Å) Au–Sn bond lengths. Sn is bonded in a 3-coordinate geometry to six Ca, three equivalent Au, and one Sn atom. The Sn–Sn bond length is 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSn3Ru by Materials Project

PrRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Pr–Ru bond lengths are 3.49 Å. There are four shorter (3.44 Å) and eight longer (3.45 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Pr–Sn bond lengths are 3.45 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.70 Å. Sn is bonded in a 2-coordinate geometry to four Pr, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSn3Ru by Materials Project

SmRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Sm–Ru bond lengths are 3.46 Å. All Sm–Sn bond lengths are 3.42 Å. In the second Sm site, Sm is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sm–Sn bond lengths are 3.42 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.69 Å. Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.05 Å) and two longer (3.18 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSn3Ru by Materials Project

NdRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Nd–Ru bond lengths are 3.47 Å. There are four shorter (3.42 Å) and eight longer (3.44 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Nd–Sn bond lengths are 3.43 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.69 Å. Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.09 Å) and two longer (3.19 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3O8 by Materials Project

Sn3O8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. In the second Sn site, Sn is bonded to six O atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are four shorter (2.05 Å) and two longer (2.11 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Identification and quantification of distinct active sites in Hf-Beta zeolites for transfer hydrogenation catalysis

Despite the significant progress made in characterizing different framework heteroatom sites that exist in Lewis acidic zeolites with probe molecule adsorption and spectroscopy, methods to reliably quantify site counts remain indefinite and have been primarily limited to Sn and Ti Lewis acid sites. Here, methods to quantify framework Lewis acidic Hf 4+ sites in zeolite Beta (Hf-Beta) with two Lewis base titrants (pyridine, deuterated acetonitrile) were developed using infrared (IR) spectroscopy. Lewis acid site counts for Hf-Beta zeolites were validated by measuring integrated molar extinction coefficients (IMECs; ε, cm μmol –1 ) on Sn-Beta zeolites using identical Lewis base titrants to benchmark site counts with established literature procedures to quantify Lewis acid sites in Beta zeolites from IR spectra. Highlighting the importance of benchmarking active site counts against well-established experimental protocols, IMECs of CD 3 CN bound to open (ε(Sn; 2316 cm –1 ): 1.80 ± 0.25) and closed (ε(Sn; 2308 cm –1 ): 3.76 ± 0.33) Sn sites were ~1.8x larger than those previously reported while total Lewis acid site counts agreed with those measured by pyridine (ε(Sn; 1451 cm –1 ): 1.58 ± 0.16) on six different Sn-Beta zeolites. IMECs measured for IR peaks reflecting pyridine bound to Lewis acidic Hf sites (ε(Hf; 1448 cm –1 ): 1.54 ± 0.21) and CD 3 CN bound to open (ε(Hf; 2313 cm –1 ): 2.40 ± 0.22) and closed (ε(Hf; 2307 cm –1 ): 3.55 ± 0.41) Hf sites, gave similar counts for the total number of Lewis acidic sites across six Hf-Beta zeolites (Si/Hf = 100–413). Consistent with previous reports with Sn-Beta catalysts where open Sn sites are responsible for catalytic turnover, apparent first and zero-order MPVO rate constants (0.01–1 M cyclohexanone in 2-butanol; per total Hf, 373 K) correlated with the total number of open Hf sites, per total Hf, but not with the total number of closed Hf sites or total Lewis acid site counts. Measured initial MPVO rates (0.1 M cyclohexanone in 2-butanol, per open Hf, 373 K) were ~25x higher on hydrophobic Hf-Beta-F than on hydrophilic Hf-Beta-OH zeolites. Overall, the apparent first-order MPVO rate constants (2-butanol solvent, per open Hf, 373 K) were ~6x higher on Hf-Beta-F than on Hf-Beta-OH zeolites. The characterization methods reported here enable normalization of MPVO turnover rates on Sn- and Hf-Beta zeolites by their number of open sites. Finally, this enables performing quantitative rate comparisons across Lewis acid zeolites of varying active site identity, solvation, and pore topology used in liquid-phase catalysis.

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

Cylindrical Magnetron Development for Nb3sn Deposition via Magnetron Sputtering

Due to its better superconducting properties (critical temperature Tc~ 18.3 K, superheating field Hsh~ 400 mT), Nb₃Sn is considered as a potential alternative to niobium (Tc~ 9.25 K, Hsh~ 200 mT) for superconducting radiofrequency (SRF) cavities for particle acceleration. Magnetron sputtering is an effective method to produce superconducting Nb₃Sn films. We deposited superconducting Nb₃Sn films on samples with magnetron sputtering using co-sputtering, sequential sputtering, and sputtering from a stoichiometric target. Nb₃Sn films produced by magnetron sputtering in our previous experiments have achieved DC superconducting critical temperature up to 17.93 K and RF superconducting transition at 17.2 K. A magnetron sputtering system with two identical cylindrical cathodes that can be used to sputter Nb₃Sn films on cavities has been designed and is under development now. We report on the design and the current progress on the development of the system.

43 PARTICLE ACCELERATORS↗