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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
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.