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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↗
DOE OSTI2020

Materials Data on Ru3C10I2O9 by Materials Project

RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.61 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and two I1- atoms. There are one shorter (3.57 Å) and one longer (3.89 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.74–3.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Ru4+ and four O2- atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Ru4+ and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoHRu3(CO)13 by Materials Project

RuRu2HCo(CO)4(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, four Co(CO)4 clusters, and four Ru2H clusters. In each Co(CO)4 cluster, Co2+ is bonded in a distorted trigonal pyramidal geometry to four C+0.92+ atoms. There are a spread of Co–C bond distances ranging from 1.75–1.89 Å. There are four inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+0.92+ site, C+0.92+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In each Ru2H cluster, Ru+3.67+ is bonded in a 1-coordinate geometry to one H1+ atom. The Ru–H bond length is 1.80 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Ru+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12RuSN4(ClO)2 by Materials Project

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AgRu by Materials Project

Pr2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Pr–Ru bond lengths are 3.16 Å. All Pr–Ag bond lengths are 3.16 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2ZnRu by Materials Project

Pr2RuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Zn atoms. All Pr–Ru bond lengths are 3.14 Å. All Pr–Zn bond lengths are 3.14 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CuRu by Materials Project

Pr2RuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Cu atoms. All Pr–Ru bond lengths are 3.10 Å. All Pr–Cu bond lengths are 3.10 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPr2Ru by Materials Project

LiPr2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Li–Pr bond lengths are 3.12 Å. Pr is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ru atoms. All Pr–Ru bond lengths are 3.12 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2PdRu by Materials Project

Ho2RuPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pd atoms. All Ho–Ru bond lengths are 2.98 Å. All Ho–Pd bond lengths are 2.98 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2RuRh by Materials Project

Ho2RuRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Ho–Ru bond lengths are 2.94 Å. All Ho–Rh bond lengths are 2.94 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2ZnRu by Materials Project

Sc2RuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Zn atoms. All Sc–Ru bond lengths are 2.84 Å. All Sc–Zn bond lengths are 2.84 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2GaRu by Materials Project

Sc2RuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ga atoms. All Sc–Ru bond lengths are 2.84 Å. All Sc–Ga bond lengths are 2.84 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuRu by Materials Project

La2RuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Cu atoms. All La–Ru bond lengths are 3.10 Å. All La–Cu bond lengths are 3.10 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent La atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CuRu by Materials Project

Sc2RuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Cu atoms. All Sc–Ru bond lengths are 2.80 Å. All Sc–Cu bond lengths are 2.80 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2NiRu by Materials Project

Sc2RuNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms. All Sc–Ru bond lengths are 2.77 Å. All Sc–Ni bond lengths are 2.77 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2IrRu by Materials Project

Sc2RuIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ir atoms. All Sc–Ru bond lengths are 2.79 Å. All Sc–Ir bond lengths are 2.79 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2PdRu by Materials Project

Sc2RuPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pd atoms. All Sc–Ru bond lengths are 2.82 Å. All Sc–Pd bond lengths are 2.82 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2RuPt by Materials Project

Sc2RuPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pt atoms. All Sc–Ru bond lengths are 2.81 Å. All Sc–Pt bond lengths are 2.81 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗