Materials Data on Nb(NiP4)4 by Materials Project

Abstract

Nb(NiP4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb2+ is bonded in a 8-coordinate geometry to eight P+0.50- atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.59 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 ten PNbNiP2 tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ni–P bond distances ranging from 2.23–2.39 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 nine PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. There are eight inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to one Nb2+, one Ni+1.50+, and two P+0.50- atoms to form distorted PNbNiP2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNbNiP2 tetrahedra, and an edgeedge with one PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are one shorter (2.24 Å) and one longer (2.25 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 eleven PNbNiP2 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.25 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 thirteen PNbNiP2 tetrahedra, and an edgeedge with one PNi3P tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. 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 70–83°. The P–P bond length is 2.25 Å. In the fifth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Nb2+, one Ni+1.50+, and two P+0.50- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.50- site, P+0.50- is bonded to one Nb2+ and three P+0.50- atoms to form distorted PNbP3 tetrahedra that share corners with six NiP6 octahedra and corners with eight PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 58–76°. The P–P bond length is 2.25 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 eleven PNbNiP2 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded to one Nb2+, one Ni+1.50+, and two P+0.50- atoms to form distorted PNbNiP2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNbNiP2 tetrahedra, and an edgeedge with one PNbNiP2 tetrahedra. The corner-sharing octahedra tilt angles range from 66–75°.