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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs(SO2)2 by Materials Project

Cs(SO2)2 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 two equivalent S and eight O atoms. Both Cs–S bond lengths are 3.84 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.56 Å. In the second 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 3.13–3.67 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.46 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. The S–S bond length is 2.14 Å. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S site, S is bonded in a 4-coordinate geometry to two equivalent Cs and two S atoms. The S–S bond length is 2.16 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one S atom.

36 MATERIALS SCIENCE↗
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 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 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.54 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO4 by Materials Project

CsSO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.68 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the second O site, O is bonded in a 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 three equivalent Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2S5O12 by Materials Project

(Cs(SO3)2)2S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs(SO3)2 framework. In the Cs(SO3)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q4 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.52–3.67 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 3.32–3.56 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.79 Å. In the second S+4.40+ site, S+4.40+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two S+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2S5O by Materials Project

Cs2S5O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cs2S5O sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one S and two equivalent O2- atoms. The Cs–S bond length is 3.55 Å. There are one shorter (3.07 Å) and one longer (3.28 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent S and one O2- atom. Both Cs–S bond lengths are 3.58 Å. The Cs–O bond length is 3.37 Å. There are five inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 1.54 Å. In the second S site, S is bonded in a distorted bent 120 degrees geometry to two S atoms. The S–S bond length is 2.33 Å. In the third S site, S is bonded in a 3-coordinate geometry to one Cs1+ and two S atoms. The S–S bond length is 2.05 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the fifth S site, S is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S atom. O2- is bonded in a 1-coordinate geometry to three Cs1+ and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO4 by Materials Project

CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.76 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to four equivalent Cs and one S atom. In the third O site, O is bonded in a distorted 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 equivalent Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO4 by Materials Project

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.

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↗