Materials Data on Bi(SO4)2 by Materials Project

Abstract

Bi(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.38 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Bi and 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 distorted bent 120 degrees geometry to one Bi and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one S atom.