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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrH10SO9 by Materials Project

Cr(HO)6CrH10(SO5)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one Cr(HO)6 cluster, and one CrH10(SO5)2 cluster. In the Cr(HO)6 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.08 Å. There are three 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the CrH10(SO5)2 cluster, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.01 Å. There are five 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. 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 0.97 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. 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 distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH15S2O15 by Materials Project

CrH15S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. 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 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH6SO7 by Materials Project

CrH6SO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.08–2.51 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 1.00 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. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH10SO9 by Materials Project

CrH10SO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.46 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.58 Å. There are ten 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. 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. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗