Materials Data on Ba5P3O13 by Materials Project

Abstract

Ba5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.96 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.98 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms.