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At least 757 records · Page 42
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DOE OSTI2020

Materials Data on NbPd3 by Materials Project

NbPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen equivalent PdNb4Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdNb4Pd8 cuboctahedra. There are four shorter (2.79 Å) and eight longer (2.83 Å) Nb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Nb and eight equivalent Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent PdNb4Pd8 cuboctahedra, corners with eight equivalent NbPd12 cuboctahedra, edges with twenty-four PdNb4Pd8 cuboctahedra, faces with six equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdNb4Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdNb4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPd5 by Materials Project

CaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.09 Å) and twelve longer (3.49 Å) Ca–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ca and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Ca and eight Pd atoms to form a mixture of face, edge, and corner-sharing PdCa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPd5 by Materials Project

Pd5Sr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.15 Å) and twelve longer (3.53 Å) Sr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Sr and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Sr and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdSr4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Pd7 by Materials Project

YPd7B2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Pd atoms to form YPd12 cuboctahedra that share corners with twelve equivalent YPd12 cuboctahedra, faces with six equivalent PdPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Y–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Y, two equivalent Pd, and two equivalent B atoms. Both Pd–Pd bond lengths are 3.00 Å. Both Pd–B bond lengths are 2.12 Å. In the second Pd site, Pd is bonded to twelve equivalent Pd atoms to form PdPd12 cuboctahedra that share corners with twelve equivalent PdPd12 cuboctahedra, faces with six equivalent YPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra, faces with four equivalent YPd12 cuboctahedra, and faces with four equivalent PdPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al21Pd8 by Materials Project

Al21Pd8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–3.10 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pd atoms to form distorted corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three Pd atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded to four Pd atoms to form a mixture of distorted corner and edge-sharing AlPd4 tetrahedra. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Si3Pd4 by Materials Project

Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GePd)4 by Materials Project

La3Pd4Ge4 crystallizes in the orthorhombic Immm 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 eight Pd and six Ge atoms. There are a spread of La–Pd bond distances ranging from 3.33–3.41 Å. There are two shorter (3.28 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Pd and eight equivalent Ge atoms to form a mixture of face and edge-sharing LaGe8Pd4 cuboctahedra. All La–Pd bond lengths are 3.25 Å. All La–Ge bond lengths are 3.32 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are two shorter (2.52 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 2-coordinate geometry to six La, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSiPd by Materials Project

PrPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing PrSi7Pd5 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.08–3.49 Å. There are a spread of Pr–Si bond distances ranging from 3.16–3.37 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to one Pr, seven Pd, and five Si atoms. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Pd bond distances ranging from 3.02–3.47 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.49 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Pr and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.58 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Pr, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to six Pr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pd10 by Materials Project

Pd10Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to six equivalent Pd and one Te atom. There are three shorter (2.74 Å) and three longer (2.76 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.68 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPd5 by Materials Project

LaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.12 Å) and twelve longer (3.52 Å) La–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent La and eight Pd atoms to form a mixture of edge, face, and corner-sharing PdLa4Pd8 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.74 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent La and nine Pd atoms. All Pd–Pd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPd3 by Materials Project

Pd3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with four equivalent TaPd12 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with sixteen equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with eight equivalent PdTa4Pd8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.82 Å) Ta–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 Ta and eight equivalent Pd atoms. All Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with twelve equivalent PdTa4Pd8 cuboctahedra, edges with eight equivalent TaPd12 cuboctahedra, edges with eight equivalent PdTa4Pd8 cuboctahedra, faces with four equivalent TaPd12 cuboctahedra, and faces with ten equivalent PdTa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPd3 by Materials Project

UPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with six equivalent UPd12 cuboctahedra, edges with twelve equivalent PdU4Pd8 cuboctahedra, faces with six equivalent PdU4Pd8 cuboctahedra, and faces with eight UPd12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) U–Pd bond lengths. In the second U site, U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with twelve equivalent UPd12 cuboctahedra, edges with twelve equivalent PdU4Pd8 cuboctahedra, faces with six equivalent UPd12 cuboctahedra, and faces with six equivalent PdU4Pd8 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.96 Å) U–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four U and eight Pd atoms to form distorted PdU4Pd8 cuboctahedra that share corners with twelve equivalent PdU4Pd8 cuboctahedra, edges with eight UPd12 cuboctahedra, edges with eight equivalent PdU4Pd8 cuboctahedra, faces with four UPd12 cuboctahedra, and faces with four equivalent PdU4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.98 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four U and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi2Pd3 by Materials Project

NaPd3Si2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are four shorter (3.11 Å) and two longer (3.29 Å) Na–Pd bond lengths. There are a spread of Na–Si bond distances ranging from 3.16–3.36 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Pd and four Si atoms. There are a spread of Na–Pd bond distances ranging from 3.14–3.36 Å. There are two shorter (3.18 Å) and two longer (3.43 Å) Na–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two Na and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three Na and four Si atoms. There are two shorter (2.46 Å) and two longer (2.56 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 two Na, six Pd, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Na, six Pd, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThPd3 by Materials Project

ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–3.08 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Th and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrPd2 by Materials Project

SrCrPd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Pd atoms. All Sr–Cr bond lengths are 2.97 Å. There are four shorter (2.97 Å) and six longer (3.43 Å) Sr–Pd bond lengths. Cr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pd atoms. All Cr–Pd bond lengths are 2.97 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Sr and four equivalent Pd atoms to form distorted PdSr4Pd4 tetrahedra that share corners with twelve equivalent PdSr6Cr4Pd4 tetrahedra, edges with twelve equivalent PdSr4Pd4 tetrahedra, and faces with four equivalent PdSr6Cr4Pd4 tetrahedra. All Pd–Pd bond lengths are 2.97 Å. In the second Pd site, Pd is bonded to six equivalent Sr, four equivalent Cr, and four equivalent Pd atoms to form distorted PdSr6Cr4Pd4 tetrahedra that share corners with eighteen PdSr4Pd4 tetrahedra and faces with sixteen PdSr6Cr4Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(In2Pd)2 by Materials Project

CePd2In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.25 Å) and two longer (3.36 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.25–3.69 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.72–2.80 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ce and four Pd atoms. In the third In site, In is bonded in a 4-coordinate geometry to three equivalent Ce and four Pd atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd by Materials Project

PdAl is beta-prime palladium aluminum structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.62–2.66 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.66 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.63 Å) and two longer (2.66 Å) Pd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Al site, Al is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Al site, Al is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd2N by Materials Project

Pd2N crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one nitrogen molecule and one Pd sheet oriented in the (0, 0, 1) direction. In the Pd sheet, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd atoms to form PdPd6 octahedra that share corners with four equivalent PdPd6 octahedra, a cornercorner with one PdPd5 square pyramid, edges with eight equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pd–Pd bond distances ranging from 2.57–2.66 Å. In the second Pd site, Pd is bonded to five Pd atoms to form PdPd5 square pyramids that share a cornercorner with one PdPd6 octahedra, corners with four equivalent PdPd5 square pyramids, edges with four equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Pd–Pd bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗