Materials Data on CsZn3(PO4)3 by Materials Project

Abstract

CsZn3(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.49 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zn, and one P atom.