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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnPd3 by Materials Project

Pd3Mn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with four equivalent PdMn4Pd8 cuboctahedra, corners with eight equivalent MnPd12 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with twenty PdMn4Pd8 cuboctahedra, faces with five equivalent MnPd12 cuboctahedra, and faces with thirteen PdMn4Pd8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Mn–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdMn4Pd8 cuboctahedra. There are four shorter (2.78 Å) and four longer (2.79 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with eight equivalent PdMn4Pd8 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with twenty PdMn4Pd8 cuboctahedra, faces with five equivalent MnPd12 cuboctahedra, and faces with thirteen PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdMn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPd3 by Materials Project

Pd3Mn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Pd atoms to form MnPd12 cuboctahedra that share corners with six equivalent MnPd12 cuboctahedra, corners with twelve equivalent PdMn4Pd8 cuboctahedra, edges with eighteen equivalent PdMn4Pd8 cuboctahedra, faces with eight equivalent MnPd12 cuboctahedra, and faces with twelve equivalent PdMn4Pd8 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Mn–Pd bond lengths. Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with fourteen equivalent PdMn4Pd8 cuboctahedra, edges with six equivalent MnPd12 cuboctahedra, edges with twelve equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with sixteen equivalent PdMn4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPd3 by Materials Project

Pd3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to six equivalent Pd atoms. All Mn–Pd bond lengths are 2.63 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of edge, corner, and face-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Pd atoms. All Pd–Mn bond lengths are 2.63 Å. All Pd–Pd bond lengths are 2.85 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of edge, corner, and face-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–5.69 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Pd atoms. All Pd–Mn bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗