Materials Data on Ba(SO4)5 by Materials Project

Abstract

Ba(SO4)5 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Ba(SO4)5 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one S atom. In the seventeenth O site, O is bonded in a single-bond geometry to one S atom. In the eighteenth O site, O is bonded in a single-bond geometry to one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a single-bond geometry to one S atom.