Materials Data on PH24W12C6N3O40 by Materials Project

Abstract

(WO3)12((CH3)2NH2)3PO4 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen dimethylazanium molecules, six phosphoric acid molecules, and six WO3 clusters. In each WO3 cluster, there are three inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (1.95 Å) W–O bond length. In the second W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. In the third W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom.