Materials Data on NiP4 by Materials Project

Abstract

NiP4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with fourteen PNi2P2 tetrahedra and edges with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with two equivalent NiP6 octahedra, corners with fourteen PNi2P2 tetrahedra, and an edgeedge with one NiP6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.25–2.41 Å. There are six inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with two NiP6 octahedra and corners with fourteen PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eleven PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the third P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four equivalent NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 42–79°. There are one shorter (2.27 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eleven PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–73°. The P–P bond length is 2.21 Å. In the fifth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. The P–P bond length is 2.30 Å. In the sixth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with five NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°.