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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeHSO5 by Materials Project

CeHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 single-bond geometry to three equivalent Ce3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2H16S3O20 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2H16S3O20 by Materials Project

Ce2H16S3O20 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.75 Å. There are sixteen 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S6+ sites. In the first 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. 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. In the third 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 twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeH8(SO6)2 by Materials Project

CeH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CeH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.42 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2H16S3O20 by Materials Project

Ce2H12S3O20(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Ce2H12S3O20 framework. In the Ce2H12S3O20 framework, Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.01–2.76 Å. There are six 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.48–1.53 Å. In the second S6+ site, S6+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ce3+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom.

36 MATERIALS SCIENCE↗