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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on S2I2O11 by Materials Project

S2O11I2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four S2O11I2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.27 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.94 Å) and one longer (2.05 Å) O–I bond length. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.77 Å. In the tenth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.94 Å) and one longer (2.06 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S(IO3)2 by Materials Project

S(O3I)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two S(O3I)2 sheets oriented in the (0, 0, 1) direction. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.46 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.38 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent I5+ atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) O–I bond lengths. I5+ is bonded in a square co-planar geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S4I2O15 by Materials Project

S4O15I2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one S4O15I2 sheet oriented in the (1, 0, 1) direction. there are four inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S5+ site, S5+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the third S5+ site, S5+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the fourth S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.17 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 1.99 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 1.97 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.06 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.26 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.13 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.74 Å. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.69 Å. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S5(IO9)2 by Materials Project

S5(O9I)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two S5(O9I)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent S+5.20+ sites. In the first S+5.20+ site, S+5.20+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the second S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.42 Å) and two longer (1.62 Å) S–O bond length. In the third S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.04 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.37 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.01 Å. I5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SI3O10 by Materials Project

SO4(O2I)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, there are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.91 Å) and one longer (2.12 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.16 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.92 Å) and one longer (2.10 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.93 Å) and one longer (2.10 Å) O–I bond lengths. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.90 Å) and one longer (2.13 Å) O–I bond lengths. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S2I2O11 by Materials Project

S2O11I2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.90 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.99 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.92 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.66 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.95 Å) and one longer (2.05 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) O–I bond length. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms. In the second I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms.

36 MATERIALS SCIENCE↗