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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(SO4)2 by Materials Project

Ce(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ 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 CeS2NO8 by Materials Project

(Ce(SO4)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, Ce3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.84 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCe(SO4)2 by Materials Project

KCe(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.12 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.47–2.67 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeH2S2O9 by Materials Project

NaCe(SO4)2(H2O) crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.81 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom.

36 MATERIALS SCIENCE↗