Materials Data on V2Ni(PO5)2 by Materials Project
V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Ni(PO5)2 sheet oriented in the (1, 0, 0) direction. V4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom.