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At least 1,135 records · Page 63
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DOE OSTI2020

Materials Data on Mn5(Bi2Pd)2 by Materials Project

Mn5Pd2Bi4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Mn, two equivalent Pd, and six Bi atoms. Both Mn–Mn bond lengths are 2.92 Å. Both Mn–Pd bond lengths are 2.74 Å. There are a spread of Mn–Bi bond distances ranging from 3.09–3.13 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to three equivalent Mn, three equivalent Pd, and four Bi atoms. All Mn–Pd bond lengths are 2.69 Å. There are three shorter (2.93 Å) and one longer (3.26 Å) Mn–Bi bond lengths. Pd is bonded in a 10-coordinate geometry to six Mn and four Bi atoms. There are one shorter (2.83 Å) and three longer (2.97 Å) Pd–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Mn and two equivalent Pd atoms. In the second Bi site, Bi is bonded in a 10-coordinate geometry to ten Mn atoms. In the third Bi site, Bi is bonded in a distorted q6 geometry to six equivalent Mn and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAsPd by Materials Project

TmPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent As atoms. There are a spread of Tm–Pd bond distances ranging from 3.05–3.36 Å. There are a spread of Tm–As bond distances ranging from 2.88–2.97 Å. Pd is bonded to six equivalent Tm, two equivalent Pd, and four equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing PdTm6As4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.04 Å. There are a spread of Pd–As bond distances ranging from 2.61–2.80 Å. As is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAsPd by Materials Project

TbPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent As atoms. There are a spread of Tb–Pd bond distances ranging from 3.07–3.39 Å. There are a spread of Tb–As bond distances ranging from 2.93–3.01 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Pd, and four equivalent As atoms. Both Pd–Pd bond lengths are 3.09 Å. There are a spread of Pd–As bond distances ranging from 2.64–2.83 Å. As is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPPd by Materials Project

HoPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Ho–Pd bond distances ranging from 3.02–3.25 Å. There are a spread of Ho–P bond distances ranging from 2.83–2.91 Å. Pd is bonded to six equivalent Ho, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted face, edge, and corner-sharing PdHo6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.02 Å. There are three shorter (2.55 Å) and one longer (2.77 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPdPb by Materials Project

PdTlPb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to two equivalent Pd, four equivalent Tl, and four equivalent Pb atoms. Both Pd–Pd bond lengths are 3.02 Å. All Pd–Tl bond lengths are 3.04 Å. All Pd–Pb bond lengths are 2.94 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Pd atoms. Pb is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2InPd2 by Materials Project

Y2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (3.00 Å) Y–Pd bond lengths. All Y–In bond lengths are 3.43 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Y, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.79 Å. Both Pd–In bond lengths are 3.07 Å. In is bonded to eight equivalent Y and four equivalent Pd atoms to form a mixture of corner and face-sharing InY8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(PPd)2 by Materials Project

Ho(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent P atoms. All Ho–Pd bond lengths are 3.21 Å. All Ho–P bond lengths are 3.09 Å. Pd is bonded to four equivalent Ho, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted edge, corner, and face-sharing PdHo4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–P bond lengths are 2.47 Å. P is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Pd, and one P atom. The P–P bond length is 2.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGePd by Materials Project

SmPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.07–3.24 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.31 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Sm, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.89 Å. There are two shorter (2.55 Å) and one longer (2.87 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPPd by Materials Project

LuPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Lu–Pd bond distances ranging from 3.01–3.23 Å. There are a spread of Lu–P bond distances ranging from 2.79–2.88 Å. Pd is bonded to six equivalent Lu, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdLu6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.51–2.73 Å. P is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPd2O3 by Materials Project

KPd2O3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.70 Å) and three longer (2.82 Å) K–O bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to six equivalent O atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.06 Å. O is bonded to two equivalent K and three Pd atoms to form a mixture of distorted edge and corner-sharing OK2Pd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AgPd2 by Materials Project

Ca2Pd2Ag crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Ag atoms. There are two shorter (2.98 Å) and four longer (3.15 Å) Ca–Pd bond lengths. All Ca–Ag bond lengths are 3.40 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ca, one Pd, and two equivalent Ag atoms. The Pd–Pd bond length is 2.71 Å. Both Pd–Ag bond lengths are 2.76 Å. Ag is bonded to eight equivalent Ca and four equivalent Pd atoms to form a mixture of edge and face-sharing AgCa8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiPd2 by Materials Project

SmPd2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.01–3.58 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.08 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Sm, four equivalent Pd, and three equivalent Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–3.12 Å. There are a spread of Pd–Si bond distances ranging from 2.51–2.66 Å. Si is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPtAu by Materials Project

PtPdAu crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pt is bonded to six equivalent Pt, three equivalent Pd, and three equivalent Au atoms to form PtPd3Pt6Au3 cuboctahedra that share corners with three equivalent PdPd6Pt3Au3 cuboctahedra, corners with three equivalent AuPd3Pt3Au6 cuboctahedra, corners with six equivalent PtPd3Pt6Au3 cuboctahedra, edges with six equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent PdPd6Pt3Au3 cuboctahedra, edges with nine equivalent AuPd3Pt3Au6 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. All Pt–Pd bond lengths are 2.78 Å. All Pt–Au bond lengths are 2.91 Å. Pd is bonded to three equivalent Pt, six equivalent Pd, and three equivalent Au atoms to form PdPd6Pt3Au3 cuboctahedra that share corners with three equivalent PtPd3Pt6Au3 cuboctahedra, corners with three equivalent AuPd3Pt3Au6 cuboctahedra, corners with six equivalent PdPd6Pt3Au3 cuboctahedra, edges with six equivalent PdPd6Pt3Au3 cuboctahedra, edges with nine equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent AuPd3Pt3Au6 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–Au bond lengths are 2.86 Å. Au is bonded to three equivalent Pt, three equivalent Pd, and six equivalent Au atoms to form AuPd3Pt3Au6 cuboctahedra that share corners with three equivalent PtPd3Pt6Au3 cuboctahedra, corners with three equivalent PdPd6Pt3Au3 cuboctahedra, corners with six equivalent AuPd3Pt3Au6 cuboctahedra, edges with six equivalent AuPd3Pt3Au6 cuboctahedra, edges with nine equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent PdPd6Pt3Au3 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Au–Au bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGePd by Materials Project

LaPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of La–Pd bond distances ranging from 3.05–3.37 Å. There are a spread of La–Ge bond distances ranging from 3.14–3.40 Å. Pd is bonded in a 10-coordinate geometry to six equivalent La, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.93 Å. There are two shorter (2.58 Å) and one longer (3.17 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent La, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGePd2 by Materials Project

PrPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.09–3.72 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.17 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Pr, four equivalent Pd, and three equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.19 Å. There are a spread of Pd–Ge bond distances ranging from 2.57–2.73 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2CdPd2 by Materials Project

Nd2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.95 Å) and four longer (3.11 Å) Nd–Pd bond lengths. All Nd–Cd bond lengths are 3.51 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Nd, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.84 Å. Both Pd–Cd bond lengths are 3.09 Å. Cd is bonded to eight equivalent Nd and four equivalent Pd atoms to form a mixture of face and corner-sharing CdNd8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgPd2 by Materials Project

Pr2Pd2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 3.06 Å. Pr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.99 Å) and four longer (3.13 Å) Pr–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Pd atom. The Pd–Pd bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPPd by Materials Project

DyPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Dy–Pd bond distances ranging from 3.03–3.24 Å. There are a spread of Dy–P bond distances ranging from 2.85–2.91 Å. Pd is bonded to six equivalent Dy, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdDy6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.02 Å. There are three shorter (2.56 Å) and one longer (2.73 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗