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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on MgPd2 by Materials Project

MgPd2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.70–2.89 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Mg atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Pd by Materials Project

PdSn2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to one Pd and eight Sn atoms. The Pd–Pd bond length is 2.90 Å. There are a spread of Pd–Sn bond distances ranging from 2.85–2.88 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Pd and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded to four equivalent Pd atoms to form a mixture of distorted edge and corner-sharing SnPd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5Pd2 by Materials Project

Pd2Hg5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pd is bonded to two equivalent Pd and ten Hg atoms to form a mixture of edge, corner, and face-sharing PdHg10Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–Hg bond distances ranging from 2.95–3.08 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Pd and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.25 Å. In the second Hg site, Hg is bonded in a distorted q6 geometry to four equivalent Pd and six Hg atoms. Both Hg–Hg bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlPd by Materials Project

Li2PdAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li, six equivalent Pd, and four equivalent Al atoms to form distorted LiLi4Al4Pd6 tetrahedra that share corners with eighteen LiLi4Pd4 tetrahedra and faces with sixteen LiLi4Al4Pd6 tetrahedra. All Li–Li bond lengths are 2.64 Å. All Li–Pd bond lengths are 3.05 Å. All Li–Al bond lengths are 2.64 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pd atoms to form distorted LiLi4Pd4 tetrahedra that share corners with twelve equivalent LiLi4Al4Pd6 tetrahedra, edges with twelve equivalent LiLi4Pd4 tetrahedra, and faces with four equivalent LiLi4Al4Pd6 tetrahedra. All Li–Pd bond lengths are 2.64 Å. Pd is bonded in a distorted body-centered cubic geometry to ten Li and four equivalent Al atoms. All Pd–Al bond lengths are 2.64 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Pd3 by Materials Project

Ti2Pd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.63–2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Ti atoms. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd by Materials Project

PdBi2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PdBi2 sheets oriented in the (1, 0, 0) direction. Pd is bonded in a 9-coordinate geometry to two equivalent Pd and seven Bi atoms. Both Pd–Pd bond lengths are 2.89 Å. There are a spread of Pd–Bi bond distances ranging from 2.89–3.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgSnPd by Materials Project

LiMgPdSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to four equivalent Mg, six equivalent Pd, and four equivalent Sn atoms. All Li–Mg bond lengths are 2.82 Å. All Li–Pd bond lengths are 3.26 Å. All Li–Sn bond lengths are 2.82 Å. Mg is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All Mg–Pd bond lengths are 2.82 Å. Pd is bonded in a 8-coordinate geometry to six equivalent Li, four equivalent Mg, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.82 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPd3 by Materials Project

PuPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PuPd12 cuboctahedra. All Pu–Pd bond lengths are 2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pu atoms to form a mixture of distorted corner and edge-sharing PdPu4 cuboctahedra. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4MgPd by Materials Project

MgYb4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Yb atoms to form a mixture of corner and face-sharing MgYb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Yb bond distances ranging from 3.49–3.72 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Pd atoms. Both Yb–Pd bond lengths are 3.58 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Pd atoms. Both Yb–Pd bond lengths are 2.93 Å. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Yb–Pd bond lengths are 2.94 Å. Pd is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPd3 by Materials Project

NaPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Pd atoms to form a mixture of face, edge, and corner-sharing NaPd12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) Na–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Na atoms to form a mixture of distorted edge and corner-sharing PdNa4 cuboctahedra. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPd5 by Materials Project

MgPd5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge and corner-sharing MgPd12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.81 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPd5 by Materials Project

MgPd5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge and face-sharing MgPd12 cuboctahedra. All Mg–Pd bond lengths are 2.81 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPd3 by Materials Project

(Pd)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdPd by Materials Project

Pr4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Pr–Pd bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 2.98 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pd by Materials Project

Rb3Pd crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two Rb3Pd frameworks. Rb is bonded in a distorted single-bond geometry to two Pd atoms. There are one shorter (3.25 Å) and one longer (4.23 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a cuboctahedral geometry to twelve equivalent Rb atoms. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SnPd by Materials Project

Li2PdSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Sn atoms to form distorted LiSn6Pd4 tetrahedra that share corners with six equivalent LiSn6Pd4 tetrahedra, edges with twelve equivalent LiSn4Pd6 tetrahedra, and faces with sixteen LiSn6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sn bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sn atoms to form distorted LiSn4Pd6 tetrahedra that share corners with six equivalent LiSn4Pd6 tetrahedra, edges with twelve equivalent LiSn6Pd4 tetrahedra, and faces with sixteen LiSn6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sn bond lengths are 2.77 Å. Pd is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. Sn is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdPd by Materials Project

La4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All La–Pd bond lengths are 3.00 Å. All La–Cd bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both La–Pd bond lengths are 3.00 Å. Both La–Cd bond lengths are 3.68 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both La–Pd bond lengths are 3.71 Å. Both La–Cd bond lengths are 3.48 Å. Pd is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgPd by Materials Project

MgSm4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pd atoms. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pd bond lengths are 2.92 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pd bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.66 Å. Both Sm–Pd bond lengths are 3.65 Å. Pd is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗