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Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.62 Å. There are three inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ru–O bond distances ranging from 2.03–2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2AlRu by Materials Project

Tm2RuAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Al atoms. All Tm–Ru bond lengths are 2.99 Å. All Tm–Al bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

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Materials Data on V4Ru by Materials Project

V4Ru crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 2-coordinate geometry to two equivalent V and two equivalent Ru atoms. Both V–V bond lengths are 2.53 Å. Both V–Ru bond lengths are 2.55 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are two shorter (2.54 Å) and four longer (2.66 Å) V–V bond lengths. Ru is bonded in a 4-coordinate geometry to four equivalent V atoms.

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Materials Data on Ba2HRu3O10 by Materials Project

Ba2Ru3HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 3.09 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.96 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ru–O bond distances ranging from 1.82–2.05 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ru–O bond distances ranging from 1.93–2.06 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ru5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ba2+ and two Ru5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ru5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru5+ atoms.

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Materials Data on Nd(BRu)4 by Materials Project

Nd(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent B3- atoms to form distorted NdB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent NdB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Nd–B bond distances ranging from 3.01–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent NdB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one NdB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent NdB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.17–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Nd3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.81 Å.

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Materials Data on Ga2RuPt by Materials Project

RuPtGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.66 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.66 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pt atoms.

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Materials Data on Y2HgRu by Materials Project

Y2RuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one Hg atom. The Y–Ru bond length is 2.34 Å. The Y–Hg bond length is 3.39 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.

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Materials Data on Ba(As3Ru)4 by Materials Project

Ba(RuAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent As+1.67- atoms to form BaAs12 cuboctahedra that share faces with eight equivalent RuAs6 octahedra. All Ba–As bond lengths are 3.33 Å. Ru+4.50+ is bonded to six equivalent As+1.67- atoms to form RuAs6 octahedra that share corners with six equivalent RuAs6 octahedra and faces with two equivalent BaAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Ru–As bond lengths are 2.49 Å. As+1.67- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Ru+4.50+, and two equivalent As+1.67- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths.

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Materials Data on Sc2CdRu by Materials Project

Sc2RuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RuCd ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ru and one Cd atom. The Sc–Ru bond length is 2.16 Å. The Sc–Cd bond length is 3.17 Å. Ru is bonded in a linear geometry to two equivalent Sc atoms. Cd is bonded in a linear geometry to two equivalent Sc atoms.

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Materials Data on La2IrRu by Materials Project

La2RuIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2RuIr ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ru and one Ir atom. The La–Ru bond length is 2.35 Å. The La–Ir bond length is 2.50 Å. Ru is bonded in a linear geometry to two equivalent La atoms. Ir is bonded in a linear geometry to two equivalent La atoms.

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Materials Data on Zr2CuRu by Materials Project

Zr2RuCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RuCu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ru and one Cu atom. The Zr–Ru bond length is 2.27 Å. The Zr–Cu bond length is 2.73 Å. Ru is bonded in a linear geometry to two equivalent Zr atoms. Cu is bonded in a linear geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba6Ca2Ta(RuO6)3 by Materials Project

Ba6Ca2Ta(RuO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TaO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.91–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.00 Å) and three longer (3.22 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.96–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, and faces with six RuO6 octahedra. There are nine shorter (3.01 Å) and three longer (3.02 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CaO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent RuO6 octahedra. There are three shorter (3.00 Å) and nine longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. All Ca–O bond lengths are 2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.27 Å) and three longer (2.28 Å) Ca–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ta–O bond lengths. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ta5+, and one Ru5+ atom.

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Materials Data on Nd(Sb3Ru)4 by Materials Project

Nd(RuSb3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent Sb1- atoms to form NdSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All Nd–Sb bond lengths are 3.51 Å. Ru+2.25+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent NdSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–Sb bond lengths are 2.64 Å. Sb1- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Ru+2.25+, and two equivalent Sb1- atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

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Materials Data on Ba2CoRuO6 by Materials Project

Ba2CoRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CoO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.93 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.87–3.00 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ru–O bond distances ranging from 1.94–2.04 Å. In the third Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 2.06–2.14 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded to four Ba2+, one Ru6+, and one Co2+ atom to form distorted corner-sharing OBa4CoRu octahedra. The corner-sharing octahedral tilt angles are 7°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru6+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru6+ atoms.

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Materials Data on PRuS by Materials Project

Ru(PS) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form distorted RuP3S3 octahedra that share corners with eight equivalent RuP3S3 octahedra, corners with three equivalent PRu3S tetrahedra, corners with three equivalent SPRu3 tetrahedra, and edges with two equivalent RuP3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ru–P bond distances ranging from 2.39–2.41 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Ru–S bond lengths. P3- is bonded to three equivalent Ru5+ and one S2- atom to form distorted PRu3S tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent PRu3S tetrahedra, corners with nine equivalent SPRu3 tetrahedra, and an edgeedge with one PRu3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Ru5+ and one P3- atom to form SPRu3 tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent SPRu3 tetrahedra, corners with nine equivalent PRu3S tetrahedra, and an edgeedge with one SPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.

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Materials Data on Hf2OsRu by Materials Project

Hf2OsRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ru atoms. All Hf–Os bond lengths are 2.82 Å. All Hf–Ru bond lengths are 2.82 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2NiRu by Materials Project

Sm2RuNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms. All Sm–Ru bond lengths are 3.01 Å. All Sm–Ni bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2FeRu by Materials Project

Ta2RuFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2RuFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Ru and one Fe atom. The Ta–Ru bond length is 2.24 Å. The Ta–Fe bond length is 2.10 Å. Ru is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗