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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf2NiP by Materials Project

Hf2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.82 Å. There are two shorter (2.70 Å) and one longer (2.86 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Hf–Ni bond lengths. There are a spread of Hf–P bond distances ranging from 2.68–2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4NiP by Materials Project

Hf4NiP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent P atoms. Both Hf–Ni bond lengths are 2.73 Å. Both Hf–P bond lengths are 2.76 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å. P is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent P atoms. Both P–P bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2(NiP)3 by Materials Project

Hf2(NiP)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.74–3.02 Å. There are a spread of Hf–P bond distances ranging from 2.59–2.72 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.90–3.24 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four P atoms to form distorted NiHf5P4 tetrahedra that share corners with eight equivalent PHf5Ni2 pentagonal bipyramids, edges with two equivalent PHf5Ni2 pentagonal bipyramids, and faces with four equivalent NiHf5P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.26 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second P site, P is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third P site, P is bonded to five Hf and two Ni atoms to form distorted PHf5Ni2 pentagonal bipyramids that share corners with eight equivalent NiHf5P4 tetrahedra, edges with four equivalent PHf5Ni2 pentagonal bipyramids, and edges with two equivalent NiHf5P4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNiP by Materials Project

HfNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent P atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–2.93 Å. There are a spread of Hf–P bond distances ranging from 2.66–2.69 Å. Ni is bonded in a 4-coordinate geometry to six equivalent Hf and four equivalent P atoms. There are a spread of Ni–P bond distances ranging from 2.30–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗