Materials Data on CsSbPO4F3 by Materials Project
CsSbPO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.27 Å. There are a spread of Cs–F bond distances ranging from 3.03–3.37 Å. Sb5+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three equivalent PO4 tetrahedra. There are one shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. All Sb–F bond lengths are 1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.48 Å) and three longer (1.60 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sb5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.