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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsH18RuN6(ClO2)4 by Materials Project

Cs(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.16 Å. Both Cs–Cl bond lengths are 3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2H4RuNCl5O3 by Materials Project

Cs2RuNH4O3Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The Cs–O bond length is 3.11 Å. There are a spread of Cs–Cl bond distances ranging from 3.48–4.05 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+, one O2-, and four Cl1- atoms. The Ru–N bond length is 1.73 Å. The Ru–O bond length is 2.12 Å. There are one shorter (2.39 Å) and three longer (2.41 Å) Ru–Cl bond lengths. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 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 1.01 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ atoms.

36 MATERIALS SCIENCE↗