Materials Data on CsMn(PO3)6 by Materials Project

Abstract

CsMn(PO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom.