Materials Data on SbPHO5 by Materials Project
SbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.24–2.34 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sb5+, one P4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P4+ atom.