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DOE OSTI2020

Materials Data on NpAl2Pd5 by Materials Project

NpPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Pd atoms to form a mixture of corner and face-sharing NpPd12 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.02 Å) Np–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Np atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Np and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Cd4Pd13 by Materials Project

Pr6Pd13Cd4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five Pd atoms. There are four shorter (2.97 Å) and one longer (3.00 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Pr atoms. Cd is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAl2Pd5 by Materials Project

UPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded to twelve Pd atoms to form a mixture of corner and face-sharing UPd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.00 Å) U–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent U and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.67 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

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 PrTlPd by Materials Project

PrPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to two equivalent Pr, five Pd, and three equivalent Tl atoms. Both Pr–Pr bond lengths are 3.24 Å. There are four shorter (3.32 Å) and one longer (3.48 Å) Pr–Pd bond lengths. There are one shorter (3.02 Å) and two longer (3.17 Å) Pr–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. Tl is bonded in a 6-coordinate geometry to three equivalent Pr and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAsPd by Materials Project

YbPdAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are two shorter (3.15 Å) and four longer (3.30 Å) Yb–Pd bond lengths. There are one shorter (2.92 Å) and four longer (2.96 Å) Yb–As bond lengths. Pd is bonded to six equivalent Yb, two equivalent Pd, and four As atoms to form a mixture of distorted edge, face, and corner-sharing PdYb6As4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.90 Å. All Pd–As bond lengths are 2.69 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pd atoms. In the second As site, As is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPPd5 by Materials Project

MgPd5P crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of corner and face-sharing MgPd12 cuboctahedra. There are four shorter (2.79 Å) and eight longer (2.86 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent P atoms. Both Pd–P bond lengths are 2.43 Å. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAl2Pd5 by Materials Project

LuPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LuPd12 cuboctahedra. There are four shorter (2.91 Å) and eight longer (2.96 Å) Lu–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Lu and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl2Pd5 by Materials Project

CePd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form a mixture of corner and face-sharing CePd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.02 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ce and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.65 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGe2Pd by Materials Project

YbPdGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.25 Å. There are a spread of Yb–Ge bond distances ranging from 3.28–3.46 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to six equivalent Pd and nine Ge atoms. There are four shorter (3.26 Å) and two longer (3.31 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.02–3.50 Å. Pd is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgPd by Materials Project

MgPrPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.77 Å) and two longer (3.00 Å) Mg–Pd bond lengths. Pr is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.11 Å) and one longer (3.20 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pr atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGePd by Materials Project

ScPdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Pd and five Ge atoms. There are two shorter (2.97 Å) and four longer (3.18 Å) Sc–Pd bond lengths. There are four shorter (2.83 Å) and one longer (2.86 Å) Sc–Ge bond lengths. Pd is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Pd, and four Ge atoms. Both Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Pd atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu3Pd2 by Materials Project

PrCu3Pd2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Pd and ten Cu atoms. There are four shorter (3.02 Å) and two longer (3.03 Å) Pr–Pd bond lengths. There are a spread of Pr–Cu bond distances ranging from 3.06–3.27 Å. Pd is bonded to three equivalent Pr, two equivalent Pd, and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing PdPr3Cu7Pd2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.58–3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, four equivalent Pd, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.18 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Pr, six equivalent Pd, and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgPd by Materials Project

MgLaPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.79 Å) and two longer (3.03 Å) Mg–Pd bond lengths. La is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.13 Å) and one longer (3.22 Å) La–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent La atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPdO3 by Materials Project

PdAlO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent PdO6 octahedra. All Pd–O bond lengths are 2.12 Å. In the second Pd site, Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent PdO6 octahedra. All Pd–O bond lengths are 2.13 Å. Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with six PdO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the second O site, O is bonded to three equivalent Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the third O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Bi2Pd by Materials Project

Ho5PdBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Bi atoms to form distorted edge-sharing HoBi4Pd square pyramids. The Ho–Pd bond length is 2.97 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Bi atoms. There are one shorter (2.91 Å) and one longer (2.97 Å) Ho–Pd bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.33–3.59 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSi2Pd3 by Materials Project

MnPd3Si2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.62–2.74 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are one shorter (2.63 Å) and four longer (2.64 Å) Mn–Si bond lengths. There are nine inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.56–2.66 Å. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one PdSi5 trigonal bipyramid, corners with four equivalent MnSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.54–2.66 Å. In the third Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one MnSi5 trigonal bipyramid, corners with four equivalent PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.55–2.64 Å. In the fourth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are two shorter (2.44 Å) and two longer (2.46 Å) Pd–Si bond lengths. In the fifth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.41–2.48 Å. In the sixth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.47 Å. In the seventh Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.47 Å. In the eighth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.46 Å. In the ninth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are one shorter (2.43 Å) and three longer (2.46 Å) Pd–Si bond lengths. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to two Mn2+ and seven Pd2+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to one Mn2+ and eight Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Pd4 by Materials Project

Yb3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.85–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Yb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Yb atoms. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven equivalent Yb atoms.

36 MATERIALS SCIENCE↗