Materials Data on SbS2O9 by Materials Project

Abstract

(Sb(SO4)2)2O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight water molecules and one Sb(SO4)2 sheet oriented in the (0, 1, 0) direction. In the Sb(SO4)2 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.51 Å. In the second Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sb and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the third O site, O is bonded in a single-bond geometry to 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 bent 120 degrees geometry to one Sb and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sb and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sb and one S atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Sb and 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 S atom.