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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er3(P3Pd10)2 by Materials Project

Er3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing ErP6Pd12 cuboctahedra. All Er–Pd bond lengths are 2.99 Å. All Er–P bond lengths are 3.23 Å. In the second Er site, Er is bonded to sixteen Pd atoms to form distorted ErPd16 tetrahedra that share edges with six equivalent ErPd16 tetrahedra and faces with four equivalent ErP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Er–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Er, nine Pd, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.04 Å. Both Pd–P bond lengths are 2.39 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Er, six equivalent Pd, and three equivalent P atoms. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to one Er and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPPd by Materials Project

ErPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Er–Pd bond distances ranging from 3.00–3.27 Å. There are a spread of Er–P bond distances ranging from 2.82–2.90 Å. Pd is bonded to six equivalent Er, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdEr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.00 Å. There are a spread of Pd–P bond distances ranging from 2.54–2.78 Å. P is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3P4Pd7 by Materials Project

Er3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Er–Pd bond distances ranging from 3.23–3.47 Å. There are two shorter (2.95 Å) and four longer (2.98 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Er–Pd bond distances ranging from 2.96–3.19 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Er–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Er, five Pd, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.81–3.06 Å. There are two shorter (2.50 Å) and one longer (2.65 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four Er, five Pd, and three P atoms to form a mixture of distorted face, edge, and corner-sharing PdEr4P3Pd5 cuboctahedra. There are one shorter (2.79 Å) and two longer (2.91 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.47 Å. In the third Pd site, Pd is bonded to four equivalent Er, six Pd, and two equivalent P atoms to form distorted face-sharing PdEr4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.45 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Er, three Pd, and four P atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.44–2.57 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Er and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Er and five Pd atoms.

36 MATERIALS SCIENCE↗