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At least 1,315 records · Page 73
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DOE OSTI2020

Materials Data on SmGa3Pd by Materials Project

SmPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Sm–Pd bond lengths are 3.43 Å. There are eight shorter (3.22 Å) and four longer (3.43 Å) Sm–Ga bond lengths. Pd is bonded to four equivalent Sm and eight Ga atoms to form distorted PdSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Pd4 cuboctahedra, faces with four equivalent PdSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pd4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.97 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pd, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Pd, and four equivalent Ga atoms to form GaSm4Ga4Pd4 cuboctahedra that share corners with four equivalent PdSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Pd4 cuboctahedra, edges with two equivalent PdSm4Ga8 cuboctahedra, faces with four equivalent PdSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa3Pd by Materials Project

NdPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Nd–Pd bond lengths are 3.44 Å. There are eight shorter (3.24 Å) and four longer (3.44 Å) Nd–Ga bond lengths. Pd is bonded to four equivalent Nd and eight Ga atoms to form distorted PdNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Pd4 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. There are four shorter (2.58 Å) and four longer (2.99 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Pd, and three Ga atoms. There are one shorter (2.49 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Pd, and four equivalent Ga atoms to form GaNd4Ga4Pd4 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Pd4 cuboctahedra, edges with two equivalent PdNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPd2 by Materials Project

YPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to eight equivalent Pd atoms to form distorted edge-sharing YPd8 hexagonal bipyramids. All Y–Pd bond lengths are 2.90 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa3Pd by Materials Project

LaPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All La–Pd bond lengths are 3.44 Å. There are eight shorter (3.32 Å) and four longer (3.44 Å) La–Ga bond lengths. Pd is bonded to four equivalent La and eight Ga atoms to form distorted PdLa4Ga8 cuboctahedra that share corners with four equivalent GaLa4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Pd4 cuboctahedra, faces with four equivalent PdLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Pd4 cuboctahedra. There are four shorter (2.58 Å) and four longer (3.07 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Pd, and three Ga atoms. There are one shorter (2.54 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent La, four equivalent Pd, and four equivalent Ga atoms to form GaLa4Ga4Pd4 cuboctahedra that share corners with four equivalent PdLa4Ga8 cuboctahedra, corners with twelve equivalent GaLa4Ga4Pd4 cuboctahedra, edges with two equivalent PdLa4Ga8 cuboctahedra, faces with four equivalent PdLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd3 by Materials Project

Pd3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Sb atoms to form PdSb4Pd8 cuboctahedra that share corners with four equivalent SbPd12 cuboctahedra, corners with fourteen equivalent PdSb4Pd8 cuboctahedra, edges with six equivalent SbPd12 cuboctahedra, edges with twelve equivalent PdSb4Pd8 cuboctahedra, faces with four equivalent SbPd12 cuboctahedra, and faces with sixteen equivalent PdSb4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.88 Å. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Sb bond lengths. Sb is bonded to twelve equivalent Pd atoms to form SbPd12 cuboctahedra that share corners with six equivalent SbPd12 cuboctahedra, corners with twelve equivalent PdSb4Pd8 cuboctahedra, edges with eighteen equivalent PdSb4Pd8 cuboctahedra, faces with eight equivalent SbPd12 cuboctahedra, and faces with twelve equivalent PdSb4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPd2 by Materials Project

SmPd2. is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Sm–Pd bond lengths are 2.94 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl4Pd by Materials Project

CePdAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to two equivalent Pd and thirteen Al atoms. Both Ce–Pd bond lengths are 3.34 Å. There are a spread of Ce–Al bond distances ranging from 2.93–3.48 Å. Pd is bonded in a 7-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Pd–Al bond distances ranging from 2.42–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ce, one Pd, and four equivalent Al atoms. All Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Ce and six Al atoms. Both Al–Al bond lengths are 2.90 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce, three equivalent Pd, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg2H7Pd by Materials Project

LaMg2PdH7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.35 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.28 Å. La is bonded in a 12-coordinate geometry to twelve H atoms. There are a spread of La–H bond distances ranging from 2.33–2.86 Å. Pd is bonded in a distorted tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.73–1.76 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two Mg and two equivalent La atoms. In the second H site, H is bonded to two Mg and two equivalent La atoms to form distorted corner-sharing HLa2Mg2 tetrahedra. In the third H site, H is bonded in a 1-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the fourth H site, H is bonded in a distorted rectangular see-saw-like geometry to two Mg, one La, and one Pd atom. In the fifth H site, H is bonded in a 2-coordinate geometry to two equivalent Mg, one La, and one Pd atom. In the sixth H site, H is bonded in a 4-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the seventh H site, H is bonded in a distorted trigonal planar geometry to one Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Sn25Pd12 by Materials Project

Ce4Pd12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to six equivalent Pd and twelve Sn atoms to form distorted CeSn12Pd6 cuboctahedra that share faces with two equivalent SnSn12 cuboctahedra and faces with six equivalent CeSn12Pd6 cuboctahedra. All Ce–Pd bond lengths are 3.38 Å. There are six shorter (3.47 Å) and six longer (3.80 Å) Ce–Sn bond lengths. Pd is bonded in a 8-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve equivalent Sn atoms to form SnSn12 cuboctahedra that share faces with eight equivalent CeSn12Pd6 cuboctahedra. All Sn–Sn bond lengths are 3.46 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent Pd atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce, three equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Pd by Materials Project

Fe2Pd crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Pd atoms to form distorted FeFe9Pd3 cuboctahedra that share corners with three equivalent PdFe6Pd6 cuboctahedra, corners with nine equivalent FeFe9Pd3 cuboctahedra, edges with nine equivalent PdFe6Pd6 cuboctahedra, edges with fifteen equivalent FeFe9Pd3 cuboctahedra, faces with six equivalent PdFe6Pd6 cuboctahedra, and faces with twelve equivalent FeFe9Pd3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.77 Å) Fe–Fe bond lengths. All Fe–Pd bond lengths are 2.67 Å. Pd is bonded to six equivalent Fe and six equivalent Pd atoms to form distorted PdFe6Pd6 cuboctahedra that share corners with six equivalent FeFe9Pd3 cuboctahedra, corners with six equivalent PdFe6Pd6 cuboctahedra, edges with six equivalent PdFe6Pd6 cuboctahedra, edges with eighteen equivalent FeFe9Pd3 cuboctahedra, faces with six equivalent PdFe6Pd6 cuboctahedra, and faces with twelve equivalent FeFe9Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd3 by Materials Project

Pd3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Al atoms to form distorted PdAl4Pd8 cuboctahedra that share corners with twelve equivalent PdAl4Pd8 cuboctahedra, edges with eight equivalent AlPd12 cuboctahedra, edges with sixteen equivalent PdAl4Pd8 cuboctahedra, faces with four equivalent AlPd12 cuboctahedra, and faces with fourteen equivalent PdAl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. All Pd–Al bond lengths are 2.76 Å. Al is bonded to twelve equivalent Pd atoms to form AlPd12 cuboctahedra that share corners with twelve equivalent AlPd12 cuboctahedra, edges with twenty-four equivalent PdAl4Pd8 cuboctahedra, faces with six equivalent AlPd12 cuboctahedra, and faces with twelve equivalent PdAl4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPd2 by Materials Project

CaPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 2.98 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAsPd by Materials Project

NdPdAs is hexagonal omega structure-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of face and edge-sharing NdAs6Pd6 cuboctahedra. There are a spread of Nd–Pd bond distances ranging from 3.17–3.31 Å. There are a spread of Nd–As bond distances ranging from 3.26–3.35 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.62 Å. As is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent As atoms. There are one shorter (2.55 Å) and two longer (2.65 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAsPd by Materials Project

TiPdAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are two shorter (2.91 Å) and four longer (3.03 Å) Ti–Pd bond lengths. There are one shorter (2.68 Å) and four longer (2.77 Å) Ti–As bond lengths. Pd is bonded in a 12-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.47 Å) and two longer (2.58 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 six equivalent Ti and three equivalent Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3N by Materials Project

Pd3N crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to two equivalent Pd and four equivalent N atoms. Both Pd–Pd bond lengths are 2.43 Å. All Pd–N bond lengths are 2.71 Å. N is bonded to twelve equivalent Pd atoms to form a mixture of face and edge-sharing NPd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePd2 by Materials Project

CePd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to eight equivalent Pd atoms to form distorted edge-sharing CePd8 hexagonal bipyramids. All Ce–Pd bond lengths are 2.93 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa3Pd by Materials Project

CePdGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to five equivalent Pd and twelve Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.29–3.66 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.41 Å. Pd is bonded in a 5-coordinate geometry to five equivalent Ce and five Ga atoms. There are one shorter (2.47 Å) and four longer (2.54 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ce, one Pd, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a distorted L-shaped geometry to four equivalent Ce, two equivalent Pd, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPd2 by Materials Project

YbPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 2.90 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗