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DOE OSTI2020

Materials Data on LuRu3 by Materials Project

LuRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ru atoms to form a mixture of face, edge, and corner-sharing LuRu12 cuboctahedra. There are four shorter (2.80 Å) and eight longer (2.84 Å) Lu–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Lu atoms to form a mixture of distorted edge and corner-sharing RuLu4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Lu atoms.

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Materials Data on Ho4RuBr5 by Materials Project

Ho4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing HoRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are two shorter (2.81 Å) and one longer (2.83 Å) Ho–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.19 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share corners with three HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–Br bond distances ranging from 2.90–3.22 Å. In the third Ho site, Ho is bonded to one Ru and five Br atoms to form distorted HoRuBr5 octahedra that share a cornercorner with one HoRu3Br3 octahedra and edges with eight HoRuBr5 octahedra. The corner-sharing octahedral tilt angles are 14°. The Ho–Ru bond length is 2.70 Å. There are a spread of Ho–Br bond distances ranging from 2.92–3.19 Å. Ru is bonded to six Ho atoms to form distorted edge-sharing RuHo6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Ho atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms.

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Materials Data on Sc2FeB2Ru2Rh3 by Materials Project

Sc2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru, six Rh, and three equivalent B atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Ru bond lengths. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are a spread of Sc–B bond distances ranging from 2.63–2.93 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.16 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four Rh atoms.

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Materials Data on Sm5Ru2 by Materials Project

Sm5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.80–3.48 Å. In the second Sm site, Sm is bonded to four equivalent Ru atoms to form distorted edge-sharing SmRu4 tetrahedra. There are two shorter (2.95 Å) and two longer (3.00 Å) Sm–Ru bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.87–3.13 Å. Ru is bonded in a 7-coordinate geometry to eight Sm atoms.

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Materials Data on Pr2FeSi2Ru by Materials Project

Pr2RuFeSi2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to two equivalent Ru, two equivalent Fe, and five equivalent Si atoms. Both Pr–Ru bond lengths are 3.06 Å. Both Pr–Fe bond lengths are 3.06 Å. There are four shorter (3.13 Å) and one longer (3.63 Å) Pr–Si bond lengths. Ru is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Fe, and four equivalent Si atoms. All Ru–Fe bond lengths are 2.94 Å. All Ru–Si bond lengths are 2.39 Å. Fe is bonded to four equivalent Pr, four equivalent Ru, and four equivalent Si atoms to form a mixture of distorted face and corner-sharing FePr4Si4Ru4 cuboctahedra. All Fe–Si bond lengths are 2.39 Å. Si is bonded in a 2-coordinate geometry to five equivalent Pr, two equivalent Ru, and two equivalent Fe atoms.

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Materials Data on TmRu3 by Materials Project

TmRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ru atoms to form a mixture of edge, corner, and face-sharing TmRu12 cuboctahedra. There are four shorter (2.82 Å) and eight longer (2.85 Å) Tm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing RuTm4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Tm atoms.

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Materials Data on K2RuO5 by Materials Project

K2RuO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. Ru is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Ru–O bond distances ranging from 1.77–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom. In the second O site, O is bonded in a 5-coordinate geometry to four K and one Ru atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one Ru atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Ru atom.

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Materials Data on ReH30Ru2(NCl)10 by Materials Project

ReCl6(RuN5H15Cl)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachlororhenium molecules, four hydrochloric acid molecules, and four RuN5H15Cl clusters. In each RuN5H15Cl cluster, Ru+3.50+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ru–N bond distances ranging from 2.12–2.14 Å. The Ru–Cl bond length is 2.33 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ru+3.50+ atom.

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Materials Data on Ti2FeB2Ru2Rh3 by Materials Project

Ti2Ru2FeRh3B2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ru, six Rh, and three equivalent B atoms. There are two shorter (2.74 Å) and two longer (2.91 Å) Ti–Ru bond lengths. There are four shorter (2.75 Å) and two longer (2.93 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.54–2.87 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.15 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.56 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. B is bonded in a 9-coordinate geometry to three equivalent Ti, two equivalent Ru, and four Rh atoms.

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Materials Data on Nd5Ru2 by Materials Project

Nd5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Nd–Ru bond distances ranging from 2.80–3.54 Å. In the second Nd site, Nd is bonded to four equivalent Ru atoms to form distorted edge-sharing NdRu4 tetrahedra. There are two shorter (2.97 Å) and two longer (3.03 Å) Nd–Ru bond lengths. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Nd–Ru bond distances ranging from 2.89–3.18 Å. Ru is bonded in a 7-coordinate geometry to eight Nd atoms.

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Materials Data on Tb6RuBr10 by Materials Project

Tb6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tb–Ru bond length is 2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–3.08 Å. In the second Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Tb–Ru bond length is 2.68 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.09 Å. In the third Tb site, Tb is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing TbRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tb–Ru bond length is 2.71 Å. There are a spread of Tb–Br bond distances ranging from 2.82–3.11 Å. Ru is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Tb atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms.

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Materials Data on Ce4CdRu by Materials Project

Ce4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Ce–Ru bond lengths are 3.49 Å. Both Ce–Cd bond lengths are 3.34 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Ce–Ru bond lengths are 2.75 Å. Both Ce–Cd bond lengths are 3.53 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Ce–Ru bond lengths are 2.92 Å. All Ce–Cd bond lengths are 3.50 Å. Ru is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of face and corner-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.07 Å.

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Materials Data on Tb4MgRu by Materials Project

MgTb4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of corner and face-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. There are three shorter (3.34 Å) and six longer (3.58 Å) Mg–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Tb–Ru bond lengths are 2.84 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 2.79 Å. In the third Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 3.53 Å. Ru is bonded in a 6-coordinate geometry to nine Tb atoms.

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Materials Data on Pr4Fe3Si4Ru by Materials Project

Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to two equivalent Ru, two equivalent Fe, and five Si atoms. Both Pr–Ru bond lengths are 3.08 Å. Both Pr–Fe bond lengths are 3.08 Å. There are four shorter (3.13 Å) and one longer (3.67 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Pr–Fe bond lengths are 3.02 Å. There are four shorter (3.12 Å) and one longer (3.68 Å) Pr–Si bond lengths. Ru is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Fe, and four equivalent Si atoms. All Ru–Fe bond lengths are 2.93 Å. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Fe–Si bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Pr, four equivalent Ru, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. All Fe–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Pr and four equivalent Fe atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to five Pr, two equivalent Ru, and two equivalent Fe atoms.

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Materials Data on Dy4MgRu by Materials Project

MgDy4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of corner and face-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Dy bond distances ranging from 3.33–3.57 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ru atoms. All Dy–Dy bond lengths are 3.52 Å. All Dy–Ru bond lengths are 2.83 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ru atoms. All Dy–Dy bond lengths are 3.65 Å. Both Dy–Ru bond lengths are 2.78 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ru atoms. All Dy–Dy bond lengths are 3.64 Å. Both Dy–Ru bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Dy atoms.

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Materials Data on Sm4MgRu by Materials Project

MgSm4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ru atoms. There are two shorter (3.57 Å) and eight longer (3.70 Å) Sm–Sm bond lengths. Both Sm–Ru bond lengths are 3.57 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ru atoms. Both Sm–Ru bond lengths are 2.82 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ru atoms. All Sm–Ru bond lengths are 2.88 Å. Ru is bonded in a 6-coordinate geometry to nine Sm atoms.

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Materials Data on Pr3RuBr3 by Materials Project

Pr3RuBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four Br atoms to form PrRu2Br4 octahedra that share corners with four equivalent PrRu3Br3 octahedra and edges with ten PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–Br bond distances ranging from 3.08–3.32 Å. In the second Pr site, Pr is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing PrRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.82 Å) and two longer (2.92 Å) Pr–Ru bond lengths. There are one shorter (3.20 Å) and two longer (3.46 Å) Pr–Br bond lengths. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form distorted PrRuBr5 octahedra that share corners with two equivalent PrRu3Br3 octahedra and edges with eight PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Pr–Ru bond length is 2.61 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.31 Å. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent BrPr5 trigonal bipyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to five Pr atoms to form distorted BrPr5 trigonal bipyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.

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Materials Data on Sc2FeB2Ru4Rh by Materials Project

Sc2Ru4FeRhB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to eight equivalent Ru, two equivalent Rh, and three equivalent B atoms. There are four shorter (2.83 Å) and four longer (2.94 Å) Sc–Ru bond lengths. Both Sc–Rh bond lengths are 2.77 Å. There are one shorter (2.60 Å) and two longer (2.87 Å) Sc–B bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.59 Å. Both Ru–B bond lengths are 2.19 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, four equivalent Ru, and two equivalent Rh atoms.

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