Materials Data on V2NiP2H6O13 by Materials Project
V2NiP2H4O13H2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one V2NiP2H4O13 framework. In the V2NiP2H4O13 framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the second V4+ site, V4+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The V–H bond length is 2.07 Å. There are a spread of V–O bond distances ranging from 2.04–2.15 Å. Ni2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to one V4+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+, one Ni2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.45 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one H1+ atom.