DOE OSTI2020
CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.47 Å. There are two 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 1.48–1.50 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 1.47–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the sixth O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one S atom.