Materials Data on Ba(BO4)2 by Materials Project

Abstract

Ba(BO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 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 2.78–3.22 Å. There are four inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.46 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the fourth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.47 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the third O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two Ba and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the fifteenth O site, O is bonded in a single-bond geometry to two Ba and one B atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one B atom.