Materials Data on Cs2MgZr(PO4)3 by Materials Project

Abstract

Cs2MgZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.36 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Cs, one Mg, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mg, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to three Cs, one Zr, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one P atom.