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DOE OSTI2020

Materials Data on Mn2SnRu by Materials Project

Mn2RuSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, six equivalent Ru, and four equivalent Sn atoms to form distorted MnMn4Sn4Ru6 tetrahedra that share corners with eighteen MnMn4Ru4 tetrahedra and faces with sixteen MnMn4Sn4Ru6 tetrahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Ru bond lengths are 3.14 Å. All Mn–Sn bond lengths are 2.72 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Ru atoms to form distorted MnMn4Ru4 tetrahedra that share corners with twelve equivalent MnMn4Sn4Ru6 tetrahedra, edges with twelve equivalent MnMn4Ru4 tetrahedra, and faces with four equivalent MnMn4Sn4Ru6 tetrahedra. All Mn–Ru bond lengths are 2.72 Å. Ru is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.72 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms.

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Materials Data on Mn2SiRu by Materials Project

Mn2RuSi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, six equivalent Ru, and four equivalent Si atoms. All Mn–Mn bond lengths are 2.51 Å. All Mn–Ru bond lengths are 2.90 Å. All Mn–Si bond lengths are 2.51 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Ru atoms to form distorted edge-sharing MnMn4Ru4 tetrahedra. All Mn–Ru bond lengths are 2.51 Å. Ru is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Si atoms. All Ru–Si bond lengths are 2.51 Å. Si is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms.

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Materials Data on La5Ru2 by Materials Project

La5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.72–3.64 Å. In the second La site, La is bonded to four equivalent Ru atoms to form distorted edge-sharing LaRu4 tetrahedra. All La–Ru bond lengths are 3.06 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.89–3.29 Å. Ru is bonded in a 7-coordinate geometry to eight La atoms.

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Materials Data on Ho4MgRu by Materials Project

MgHo4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ho bond distances ranging from 3.31–3.56 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Ru atoms. All Ho–Ho bond lengths are 3.50 Å. All Ho–Ru bond lengths are 2.81 Å. In the second Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Ru atoms. All Ho–Ho bond lengths are 3.63 Å. Both Ho–Ru bond lengths are 2.77 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Ru atoms. All Ho–Ho bond lengths are 3.62 Å. Both Ho–Ru bond lengths are 3.50 Å. Ru is bonded in a 6-coordinate geometry to nine Ho atoms.

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Materials Data on Gd4MgRu by Materials Project

MgGd4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Gd atoms to form a mixture of corner and face-sharing MgGd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Gd bond distances ranging from 3.36–3.60 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Gd, and three equivalent Ru atoms. All Gd–Gd bond lengths are 3.54 Å. All Gd–Ru bond lengths are 2.87 Å. In the second Gd site, Gd is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Gd, and two equivalent Ru atoms. All Gd–Gd bond lengths are 3.68 Å. Both Gd–Ru bond lengths are 2.80 Å. In the third Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Mg, ten Gd, and two equivalent Ru atoms. All Gd–Gd bond lengths are 3.68 Å. Both Gd–Ru bond lengths are 3.54 Å. Ru is bonded in a 6-coordinate geometry to nine Gd atoms.

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Materials Data on Lu7(TeRu)2 by Materials Project

Lu7(RuTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Lu–Ru bond lengths are 2.81 Å. Both Lu–Te bond lengths are 3.14 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three Te atoms. All Lu–Te bond lengths are 3.11 Å. In the third Lu site, Lu is bonded in a 5-coordinate geometry to two equivalent Ru and three Te atoms. Both Lu–Ru bond lengths are 2.78 Å. There are one shorter (3.06 Å) and two longer (3.17 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.78 Å) and one longer (3.02 Å) Lu–Ru bond lengths. The Lu–Te bond length is 3.13 Å. Ru is bonded in a 7-coordinate geometry to seven Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms.

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Materials Data on CeCoGe2Ru by Materials Project

CeRuCoGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ru, four equivalent Co, and eight equivalent Ge atoms. All Ce–Ru bond lengths are 3.29 Å. All Ce–Co bond lengths are 3.29 Å. All Ce–Ge bond lengths are 3.22 Å. Ru is bonded to four equivalent Ce, four equivalent Co, and four equivalent Ge atoms to form distorted RuCe4Co4Ge4 cuboctahedra that share corners with four equivalent CoCe4Ge4Ru4 cuboctahedra, corners with twelve equivalent RuCe4Co4Ge4 cuboctahedra, edges with two equivalent CoCe4Ge4Ru4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Ru–Co bond lengths are 2.93 Å. All Ru–Ge bond lengths are 2.41 Å. Co is bonded to four equivalent Ce, four equivalent Ru, and four equivalent Ge atoms to form distorted CoCe4Ge4Ru4 cuboctahedra that share corners with four equivalent RuCe4Co4Ge4 cuboctahedra, corners with twelve equivalent CoCe4Ge4Ru4 cuboctahedra, edges with two equivalent RuCe4Co4Ge4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Co–Ge bond lengths are 2.41 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ru, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

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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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