Materials Data on BaPO4 by Materials Project
BaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the second 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 2.75–3.22 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.42 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve 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 two Ba and one P atom. In the third O site, O is bonded in a 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 two Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two 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 two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two 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.