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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnPd4 by Materials Project

Pd4Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Pd and three equivalent Zn atoms to form a mixture of distorted corner and edge-sharing PdZn3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Zn bond lengths are 2.62 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with fifteen PdZn3Pd3 cuboctahedra, edges with twenty-one PdZn3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.83 Å) Pd–Pd bond lengths. Zn is bonded in a 12-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(GaPd2)2 by Materials Project

CeY(Pd2Ga)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.04–3.28 Å. There are a spread of Ce–Ga bond distances ranging from 3.05–3.12 Å. Y is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.05–3.27 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.11 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ce and six Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPd2 by Materials Project

Pd2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six equivalent Pd and four As atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Pd–Pd bond lengths. There are two shorter (2.50 Å) and two longer (2.57 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are one shorter (2.64 Å) and four longer (2.78 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Bi8Pd3 by Materials Project

Ce4Pd3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Pd and nine Bi atoms. Both Ce–Pd bond lengths are 3.17 Å. There are a spread of Ce–Bi bond distances ranging from 3.36–3.68 Å. In the second Ce site, Ce is bonded to four equivalent Pd and eight Bi atoms to form a mixture of edge, face, and corner-sharing CeBi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.23 Å. There are four shorter (3.35 Å) and four longer (3.48 Å) Ce–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Pd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(SiPd)4 by Materials Project

Ce3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of face and edge-sharing CeSi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.16 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Si atoms. There are a spread of Ce–Pd bond distances ranging from 3.18–3.31 Å. There are two shorter (3.17 Å) and four longer (3.19 Å) Ce–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Ce and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PdCe4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Pd11 by Materials Project

Zr9Pd11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.82–3.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.76–2.88 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.99 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zr atoms. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHgPd by Materials Project

CePdHg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to five Pd and six Hg atoms. There are four shorter (3.10 Å) and one longer (3.14 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Ce–Hg bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Pd and six Hg atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Ce–Hg bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Hg atoms. All Pd–Hg bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Hg atoms. All Pd–Hg bond lengths are 2.85 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to six Ce and four Pd atoms. In the second Hg site, Hg is bonded in a distorted q6 geometry to six Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UInPd by Materials Project

UPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.05 Å) and one longer (3.13 Å) U–Pd bond lengths. There are two shorter (3.22 Å) and four longer (3.42 Å) U–In bond lengths. In the second U site, U is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are a spread of U–Pd bond distances ranging from 3.04–3.15 Å. There are two shorter (3.22 Å) and four longer (3.43 Å) U–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six U and three In atoms. All Pd–In bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three U and six In atoms. All Pd–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six U and four Pd atoms. In the second In site, In is bonded in a 4-coordinate geometry to six U and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPdPb by Materials Project

SmPdPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sm–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.19 Å. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Pb atoms. All Pd–Pb bond lengths are 2.96 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sm and six Pb atoms. All Pd–Pb bond lengths are 2.88 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge4Pd5 by Materials Project

Ba2Pd5Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to five Pd and two equivalent Ge atoms. There are a spread of Ba–Pd bond distances ranging from 3.30–3.51 Å. Both Ba–Ge bond lengths are 3.41 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.59 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Pd–Ge bond lengths. Ge is bonded in a 6-coordinate geometry to one Ba and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Al3Pd)3 by Materials Project

Ho2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.44 Å) and four longer (3.47 Å) Ho–Pd bond lengths. There are a spread of Ho–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.66 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Pd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPd4 by Materials Project

VPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent Pd atoms to form distorted VPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All V–Pd bond lengths are 2.65 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdV3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent VPd6 cuboctahedra, corners with fifteen PdV3Pd3 cuboctahedra, edges with three equivalent VPd6 cuboctahedra, edges with twenty-one PdV3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.82 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Al3Pd)3 by Materials Project

Dy2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.45 Å) and four longer (3.49 Å) Dy–Pd bond lengths. There are a spread of Dy–Al bond distances ranging from 3.06–3.20 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy, three Pd, and one Al atom. The Al–Al bond length is 2.87 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Dy, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Pd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Variations in pharmacokinetic-pharmacodynamic target values across MICs and their potential impact on determination of susceptibility test interpretive criteria

Abstract Background An antibacterial drug’s susceptibility test interpretive criteria (STIC) are determined by integrating clinical, microbiological and pharmacokinetic-pharmacodynamic (PK-PD) data. PTA analysis plays a pivotal or supportive role in STIC determination and is heavily dependent on the PK-PD target values determined from animal PK-PD studies. Therefore, variations in PK-PD target values may impact STIC determination. Factors contributing to variation in the PK-PD target values include the number of and MICs for bacterial isolates used in animal PK-PD studies. Objectives To analyse the relationship between PK-PD target values and MICs, describe the variations in PK-PD target values of isolates and evaluate whether the proposed/target STICs were within the ranges of the MICs for isolates used in animal PK-PD studies. Methods A database was compiled for this research by screening animal PK-PD study reports submitted to the FDA from 10 new drug applications (NDAs). Results A relationship evaluation between PK-PD target values and MICs for tested isolates for seven drugs (that used AUC/MIC ratio as the PK-PD index) showed that, generally, the AUC/MIC values decreased with an increase in MIC. These target values were highly variable, with the percentage coefficient of variation ranging between 1% and 132% for isolates having the same MIC. For 16/27 (59%) drug/bacteria combinations from all 10 drugs, the proposed/target STICs were higher than the highest MIC for bacteria isolates evaluated, while 6/27 (22.5%) were lower. Conclusions This research suggests that careful considerations related to selection of bacterial isolates for animal PK-PD studies could strengthen the STIC determination process.

Waack, Ursula↗
DOE OSTI2020

Materials Data on Al3Pd5 by Materials Project

Al3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.89 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.69 Å) and two longer (2.72 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.53–2.81 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Pd4 by Materials Project

Pu3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pu is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.90–3.30 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pu atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pu and three equivalent Pd atoms. There are one shorter (2.87 Å) and two longer (3.02 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Pd5 by Materials Project

In3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six In atoms. There are a spread of Pd–In bond distances ranging from 2.75–3.04 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.86 Å. In the third Pd site, Pd is bonded to six In atoms to form a mixture of distorted corner and edge-sharing PdIn6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.89 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to ten Pd atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Pd5 by Materials Project

Ga3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.95 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.76 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Ga atoms. There are four shorter (2.72 Å) and two longer (2.75 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗