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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2SO4 by Materials Project

Cs2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO3 by Materials Project

CsSO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.24 Å) and six longer (3.31 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.22 Å) and six longer (3.36 Å) Cs–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO3 by Materials Project

CsSO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are six shorter (3.26 Å) and three longer (3.49 Å) Cs–O bond lengths. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.50 Å. O is bonded in a single-bond geometry to three equivalent Cs and one S atom.

36 MATERIALS SCIENCE↗