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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce4S3O4 by Materials Project

Ce4S3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.07 Å. There are one shorter (2.28 Å) and two longer (2.38 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.84 Å) and two longer (2.99 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.50+ atoms. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Ce+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.50+ atoms. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SO2 by Materials Project

Ce2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Ce–S bond lengths are 2.97 Å. There are three shorter (2.36 Å) and one longer (2.37 Å) Ce–O bond lengths. S2- is bonded to six equivalent Ce3+ atoms to form distorted SCe6 octahedra that share corners with twelve equivalent OCe4 tetrahedra, edges with six equivalent SCe6 octahedra, and edges with six equivalent OCe4 tetrahedra. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with six equivalent SCe6 octahedra, corners with six equivalent OCe4 tetrahedra, edges with three equivalent SCe6 octahedra, and edges with three equivalent OCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3S2O3 by Materials Project

Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2S2O by Materials Project

Ce2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Ce–S bond distances ranging from 2.84–2.95 Å. The Ce–O bond length is 2.35 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.07 Å. There are a spread of Ce–O bond distances ranging from 2.35–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2S3O16 by Materials Project

Ce2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.88 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.72 Å. There are three 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 1.47–1.50 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 1.44–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Ce and one S atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSO6 by Materials Project

CeSO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(SO6)3 by Materials Project

Ce2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.90 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.89 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ce, one S, and one O atom. In the seventh O site, O is bonded in a water-like geometry to two equivalent Ce atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SO6)2 by Materials Project

Ce(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ce(SO6)2 sheets oriented in the (0, 0, 1) direction. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.48 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a single-bond geometry to one Ce atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(SO6)3 by Materials Project

Ce2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 1.88–2.42 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 is two shorter (1.45 Å) and two longer (1.52 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ce and one O atom. The O–O bond length is 1.81 Å. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two O atoms. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2S4O17 by Materials Project

(Ce(SO4)2)4O2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one water molecule and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.45 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.44 Å. There are four 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 1.47–1.49 Å. In the second S site, 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. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fourth S site, 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 twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the third O site, O is bonded in a linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce 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 150 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Ce and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3S3O16 by Materials Project

Ce3S3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.26 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ce atoms.

36 MATERIALS SCIENCE↗