Materials Data on SnPHO5 by Materials Project

Abstract

SnPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing SnH2O4 octahedra. Both Sn–H bond lengths are 1.92 Å. There is two shorter (1.76 Å) and two longer (2.23 Å) Sn–O bond length. In the second Sn4+ site, Sn4+ is bonded to eight O2- atoms to form corner-sharing SnO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.39–2.55 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 1.21–2.38 Å. H1+ is bonded in a single-bond geometry to one Sn4+ and one O2- atom. The H–O bond length is 1.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+, one H1+, and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sn4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one P5+ atom.