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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V(NiP4)4 by Materials Project

V(NiP4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight P+0.50- atoms. There are a spread of V–P bond distances ranging from 2.41–2.49 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with six NiP6 octahedra, corners with four PNi3P tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Ni–P bond distances ranging from 2.23–2.36 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with four equivalent NiP6 octahedra and corners with three PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one V2+, one Ni+1.50+, and two P+0.50- atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with nine PNi3P tetrahedra. The corner-sharing octahedral tilt angles are 73°. The P–P bond length is 2.24 Å. In the third P+0.50- site, P+0.50- is bonded to three Ni+1.50+ and one P+0.50- atom to form distorted PNi3P tetrahedra that share corners with two equivalent NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The P–P bond length is 2.21 Å. In the fourth P+0.50- site, P+0.50- is bonded to two equivalent Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra and corners with twelve PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. The P–P bond length is 2.27 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 2-coordinate geometry to one V2+, one Ni+1.50+, and two P+0.50- atoms. The P–P bond length is 2.26 Å. In the sixth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one V2+ and three P+0.50- atoms. The P–P bond length is 2.26 Å. In the seventh P+0.50- site, P+0.50- is bonded to two Ni+1.50+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share a cornercorner with one NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one V2+, one Ni+1.50+, and two P+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2NiP by Materials Project

V2NiP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V, four equivalent Ni, and four equivalent P atoms to form VV4Ni4P4 cuboctahedra that share corners with twelve equivalent VV4Ni4P4 cuboctahedra, edges with eight equivalent VV4Ni4P4 cuboctahedra, edges with eight equivalent NiV8P4 cuboctahedra, edges with eight equivalent PV8Ni4 cuboctahedra, faces with four equivalent NiV8P4 cuboctahedra, faces with four equivalent PV8Ni4 cuboctahedra, and faces with ten equivalent VV4Ni4P4 cuboctahedra. All V–V bond lengths are 2.50 Å. All V–Ni bond lengths are 2.61 Å. All V–P bond lengths are 2.61 Å. Ni is bonded to eight equivalent V and four equivalent P atoms to form NiV8P4 cuboctahedra that share corners with twelve equivalent NiV8P4 cuboctahedra, edges with eight equivalent PV8Ni4 cuboctahedra, edges with sixteen equivalent VV4Ni4P4 cuboctahedra, faces with four equivalent PV8Ni4 cuboctahedra, faces with six equivalent NiV8P4 cuboctahedra, and faces with eight equivalent VV4Ni4P4 cuboctahedra. All Ni–P bond lengths are 2.50 Å. P is bonded to eight equivalent V and four equivalent Ni atoms to form PV8Ni4 cuboctahedra that share corners with twelve equivalent PV8Ni4 cuboctahedra, edges with eight equivalent NiV8P4 cuboctahedra, edges with sixteen equivalent VV4Ni4P4 cuboctahedra, faces with four equivalent NiV8P4 cuboctahedra, faces with six equivalent PV8Ni4 cuboctahedra, and faces with eight equivalent VV4Ni4P4 cuboctahedra.

36 MATERIALS SCIENCE↗