Materials Data on CaSnP6(HO)12 by Materials Project

Abstract

CaSnP6(HO)12 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three CaSnP6(HO)12 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Ca–O bond lengths are 2.38 Å. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PH2O2 tetrahedra. All Sn–O bond lengths are 2.07 Å. P+2.33+ is bonded to two H+0.50+ and two O2- atoms to form distorted PH2O2 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.51 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one P+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P+2.33+ atom.