Materials Data on Cs2BaP2O7 by Materials Project
Cs2BaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.73 Å. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Ba2+, and one P5+ atom.