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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2P3Pd by Materials Project

Ba2PdP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.65 Å. Pd4+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are a spread of Pd–P bond distances ranging from 2.38–2.42 Å. There are three inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+ and two P+2.67- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Pd4+, and one P+2.67- atom. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to six Ba2+, two equivalent Pd4+, and one P+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(P2Pd)2 by Materials Project

Ba(PdP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P+1.50- atoms. All Ba–P bond lengths are 3.38 Å. Pd2+ is bonded to four equivalent P+1.50- atoms to form edge-sharing PdP4 tetrahedra. All Pd–P bond lengths are 2.41 Å. P+1.50- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pd2+, and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PPd2 by Materials Project

Ba2Pd2P is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to six Pd and three equivalent P atoms. There are a spread of Ba–Pd bond distances ranging from 3.23–3.67 Å. There are a spread of Ba–P bond distances ranging from 3.27–3.44 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ba, two equivalent Pd, and one P atom. There are one shorter (2.79 Å) and one longer (3.26 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.45 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Ba, two equivalent Pd, and two equivalent P atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Ba and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(PPd)2 by Materials Project

Ba(PdP)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.47 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.40 Å.

36 MATERIALS SCIENCE↗