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At least 109 records · Page 6
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DOE OSTI2020

Materials Data on Er3Pd4 by Materials Project

Er3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Er–Pd bond distances ranging from 2.86–3.28 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Er atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Er atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Er and three equivalent Pd atoms. There are one shorter (2.88 Å) and two longer (2.97 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pd4 by Materials Project

Y3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.87–3.34 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Y atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Y atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Y and three equivalent Pd atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Pd4 by Materials Project

Sm3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.91–3.37 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Sm atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Sm atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Sm and three equivalent Pd atoms. There are one shorter (2.94 Å) and two longer (3.03 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Pd4 by Materials Project

Pd4Pr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pr–Pd bond distances ranging from 2.96–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Pr atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pd atoms. There are one shorter (2.97 Å) and two longer (3.07 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5(Si8Pd5)2 by Materials Project

(Mg)5(Pd5Si8)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of twenty magnesium molecules and one Pd5Si8 framework. In the Pd5Si8 framework, there are two inequivalent Pd+2.20+ sites. In the first Pd+2.20+ site, Pd+2.20+ is bonded in a trigonal planar geometry to three equivalent Si2- atoms. All Pd–Si bond lengths are 2.41 Å. In the second Pd+2.20+ site, Pd+2.20+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are two shorter (2.45 Å) and four longer (2.60 Å) Pd–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 6-coordinate geometry to three Pd+2.20+ and three equivalent Si2- atoms. There are one shorter (2.37 Å) and two longer (2.48 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a distorted trigonal planar geometry to three equivalent Pd+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPd6 by Materials Project

Pd6P crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd6P clusters. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.29 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.28 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.30 Å. In the fourth Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.29 Å. In the fifth Pd site, Pd is bonded in a distorted single-bond geometry to one P atom. The Pd–P bond length is 2.28 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to one P atom. The Pd–P bond length is 2.30 Å. P is bonded in a 6-coordinate geometry to six 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↗
DOE OSTI2020

Materials Data on Pd3S by Materials Project

Pd3S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.36 Å) and one longer (2.43 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a linear geometry to two equivalent S atoms. Both Pd–S bond lengths are 2.32 Å. S is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Sn3Pd2)2 by Materials Project

La3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.46–3.56 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.37–3.62 Å. There are a spread of La–Sn bond distances ranging from 3.32–3.72 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.52–3.70 Å. There are a spread of La–Sn bond distances ranging from 3.42–3.79 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.63–2.78 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.67–2.91 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La, three equivalent Pd, and three Sn atoms. There are one shorter (3.08 Å) and two longer (3.35 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four La, three Pd, and one Sn atom. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six La and three Pd atoms. In the sixth Sn site, Sn is bonded in a 3-coordinate geometry to five La, three Pd, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Sn3Pd2)2 by Materials Project

Pr3(Pd2Sn3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.41–3.74 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.44–3.54 Å. There are a spread of Pr–Sn bond distances ranging from 3.45–3.76 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.29–3.73 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.77 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.61–2.75 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Pr, three Pd, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Pr and three Pd atoms. In the fifth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Pr and three Pd atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, three equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymerization of Terminal Acetylenes by a Bulky Monophosphine-Palladium Catalyst

A well-defined palladium complex [(tBuXPhos)Pd(Me)(BAr f )] bearing a bulky monophosphine ligand was synthesized and fully characterized. X-ray diffraction analysis shows that the 1,3,5-triisopropylaryl group of the dialkylbiaryl phosphine ligand exhibits a weak η 6 -interaction with the Pd(II) center. This catalyst exhibits excellent functional group tolerance and polymerizes propargyl esters containing benzoyl and acetyl groups, propargyl methyl ether, propargyl alcohol, benzyl acetylene, and phenyl acetylene to yield polymers with M n values in the range of 5–15 kDa with monomodal molecular weight distributions between ca. 1.4 and 2.1.

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

Materials Data on YPdPb by Materials Project

YPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four Pd and six equivalent Pb atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Y–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.44 Å) Y–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Y and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.19 Å. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Y and six equivalent Pb atoms. All Pd–Pb bond lengths are 3.14 Å. Pb is bonded in a 11-coordinate geometry to six equivalent Y and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(SbPd2)4 by Materials Project

Dy3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Dy–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.34 Å) Dy–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Dy and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Dy and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Dy and eight Pd atoms to form SbDy4Pd8 cuboctahedra that share corners with four equivalent SbDy4Pd8 cuboctahedra, edges with two equivalent SbDy6 octahedra, and faces with eight equivalent SbDy4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Dy atoms to form edge-sharing SbDy6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(SbPd2)4 by Materials Project

Tm3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.03 Å) and four longer (3.20 Å) Tm–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.32 Å) Tm–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tm and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.91 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tm and eight Pd atoms to form SbTm4Pd8 cuboctahedra that share corners with four equivalent SbTm4Pd8 cuboctahedra, edges with two equivalent SbTm6 octahedra, and faces with eight equivalent SbTm4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tm atoms to form edge-sharing SbTm6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(SbPd2)4 by Materials Project

Ho3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.22 Å) Ho–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.33 Å) Ho–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ho and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Ho and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Ho and eight Pd atoms to form SbHo4Pd8 cuboctahedra that share corners with four equivalent SbHo4Pd8 cuboctahedra, edges with two equivalent SbHo6 octahedra, and faces with eight equivalent SbHo4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Ho atoms to form edge-sharing SbHo6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(SbPd2)4 by Materials Project

Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tb and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(SbPd2)4 by Materials Project

Er3Pd8Sb4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.21 Å) Er–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.33 Å) Er–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Er and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Er and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Er and eight Pd atoms to form SbEr4Pd8 cuboctahedra that share corners with four equivalent SbEr4Pd8 cuboctahedra, edges with two equivalent SbEr6 octahedra, and faces with eight equivalent SbEr4Pd8 cuboctahedra. In the second Sb site, Sb is bonded to six equivalent Er atoms to form edge-sharing SbEr6 octahedra. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(SbPd2)4 by Materials Project

Y3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Y–Pd bond lengths. There are one shorter (2.96 Å) and four longer (3.33 Å) Y–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Y and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Y and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Y and eight Pd atoms to form SbY4Pd8 cuboctahedra that share corners with four equivalent SbY4Pd8 cuboctahedra, edges with two equivalent SbY6 octahedra, and faces with eight equivalent SbY4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Y atoms to form edge-sharing SbY6 octahedra.

36 MATERIALS SCIENCE↗