Materials Data on NiAg4P6(HO3)6 by Materials Project

Abstract

NiAg4P6(HO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ni2+ is bonded to six H atoms to form NiH6 octahedra that share corners with two equivalent AgHO4 trigonal bipyramids. There is two shorter (1.55 Å) and four longer (1.58 Å) Ni–H bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.52 Å. In the second Ag1+ site, Ag1+ is bonded to one H and four O2- atoms to form distorted AgHO4 trigonal bipyramids that share a cornercorner with one NiH6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one AgHO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. The Ag–H bond length is 1.83 Å. There are a spread of Ag–O bond distances ranging from 2.32–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three equivalent AgHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one AgHO4 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 2-coordinate geometry to one Ni2+ and one H atom. The H–H bond length is 0.83 Å. In the second H site, H is bonded in a 3-coordinate geometry to one Ni2+, one H, and one O2- atom. The H–O bond length is 2.25 Å. In the third H site, H is bonded in a bent 150 degrees geometry to one Ni2+ and one Ag1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one P5+, and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one P5+ atom.