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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BPd3 by Materials Project

Pd3B is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pd3B sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a bent 150 degrees geometry to two equivalent B atoms. There are one shorter (2.17 Å) and one longer (2.22 Å) Pd–B bond lengths. In the second Pd site, Pd is bonded in a distorted water-like geometry to two equivalent B atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Pd–B bond lengths. B is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pd5 by Materials Project

Pd5B2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. There are one shorter (2.14 Å) and one longer (2.19 Å) Pd–B bond lengths. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Pd–B bond distances ranging from 2.15–2.53 Å. In the third Pd site, Pd is bonded to four equivalent B atoms to form distorted edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.30 Å. B is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd2 by Materials Project

Pd2B is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Pd is bonded in a 3-coordinate geometry to three equivalent B atoms. There are two shorter (2.13 Å) and one longer (2.15 Å) Pd–B bond lengths. B is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd5 by Materials Project

Pd5B crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to four equivalent Pd and one B atom. All Pd–Pd bond lengths are 2.74 Å. The Pd–B bond length is 1.99 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent B atoms. All Pd–B bond lengths are 2.21 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Pd atoms. All Pd–Pd bond lengths are 2.74 Å. B is bonded to six Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗