Materials Data on Cs4Te(PO6)3 by Materials Project
Cs4Te(PO6)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first 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 3.23–3.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.61 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs 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 two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom.