Materials Data on VPHO5 by Materials Project
VOHPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing VH2O4 octahedra. Both V–H bond lengths are 1.85 Å. There is two shorter (1.67 Å) and two longer (2.07 Å) V–O bond length. In the second V4+ site, V4+ is bonded to eight O2- atoms to form corner-sharing VO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 2.19–2.44 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.34 Å. H1+ is bonded in a single-bond geometry to one V4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+, one H1+, and one O2- atom. The O–O bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom.