Materials Data on Ba2CuP2O9 by Materials Project

Abstract

Ba2CuP2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.11 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.94 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the second O site, O is bonded in an L-shaped geometry to two equivalent Ba atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Cu, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Cu, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one P atom.