Materials Data on V2NiP2H6O13 by Materials Project

Abstract

V2NiP2H6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.33 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.