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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsHSO4 by Materials Project

CsHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.42 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHSO4 by Materials Project

CsHSO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.50 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHSO3 by Materials Project

CsHSO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (3.28 Å) and six longer (3.33 Å) Cs–O bond lengths. H1+ is bonded in a single-bond geometry to one S4+ atom. The H–S bond length is 1.36 Å. S4+ is bonded in a tetrahedral geometry to one H1+ and three equivalent O2- atoms. All S–O bond lengths are 1.47 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHSO4 by Materials Project

CsHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.62 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗