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DOE OSTI2022

Ultrathin Ruthenium Films on Graphene Buffered SiO 2 via Quasi Van der Waals Epitaxy

In this study, we demonstrate a quasi van der Waals epitaxy approach to prepare single crystalline Ru ultrathin film on large scale, monolayer graphene. Physical and epitaxial properties of bulk, near surface and surface of ultrathin Ru films were comprehensively studied using various structural, morphological, compositional, and electrical characterization techniques. Here, we confirm that Ru can epitaxially grow on single, monolayer graphene using magnetron sputtering at elevated temperature of 600 °C. The epitaxial Ru films with film thickness ranging from 94.2 nm down to 3.9 nm show the (0001) out-of-plane orientation. The epitaxial relationships between Ru and graphene are out-of-plane Ru(0001) || graphene(0001) and in-plane Ru[$11\bar20$] || graphene[$11\bar20$]. All the Ru films show smooth surfaces with root-mean-square roughness less than 0.8 nm and have negligible oxide layer on the surfaces. The Ru films on graphene demonstrate significantly reduced electrical resistivity comparing to their counterpart grown on bare SiO 2 , which show polycrystalline nature. For 7.1 to 3.9 nm film thicknesses, the resistivity of Ru on graphene shows 38 to 45% resistivity decrease from that of Ru film on bare SiO 2 without graphene. Our observations suggest the existence of the above-classical van der Waals interaction between Ru and graphene. On the other hand, graphene is capable of effectively blocking the inter-diffusion/interaction between Ru and SiO 2 during a 1000 °C annealing process.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Ru4O21 by Materials Project

La8Ru4O21 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.88 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.98 Å) and three longer (2.01 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ge5Ru3 by Materials Project

Y2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Y–Ru bond distances ranging from 3.20–3.49 Å. There are a spread of Y–Ge bond distances ranging from 2.98–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Y and six Ge atoms. There are four shorter (2.52 Å) and two longer (2.60 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.42–2.52 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Y, three Ru, and four Ge atoms. There are two shorter (2.72 Å) and two longer (2.90 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Y, three Ru, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Y and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge5Ru3 by Materials Project

La2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of La–Ru bond distances ranging from 3.27–3.53 Å. There are a spread of La–Ge bond distances ranging from 3.04–3.49 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.67 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent La, three Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent La, three Ru, and four Ge atoms. Both Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ga10Ru3 by Materials Project

Yb2Ru3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four Ru and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Yb–Ru bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.95–3.03 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to two equivalent Yb and ten Ga atoms to form distorted RuYb2Ga10 cuboctahedra that share corners with two equivalent RuYb2Ga10 cuboctahedra, edges with five equivalent RuYb2Ga10 cuboctahedra, and faces with four equivalent RuYb4Ga8 cuboctahedra. There are a spread of Ru–Ga bond distances ranging from 2.65–2.72 Å. In the second Ru site, Ru is bonded to four equivalent Yb and eight Ga atoms to form distorted RuYb4Ga8 cuboctahedra that share corners with four equivalent RuYb4Ga8 cuboctahedra and faces with eight equivalent RuYb2Ga10 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.94 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Ru, and five Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Ru2 by Materials Project

Ru2Sn3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.80 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (2.69 Å) and four longer (2.96 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (2.60 Å) and two longer (2.84 Å) Ru–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ru2 by Materials Project

Ru2Ge3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.41 Å) and two longer (2.66 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.51 Å) and four longer (2.74 Å) Ru–Ge bond lengths. In the third Ru site, Ru is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to five Ru atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru4(CO)13 by Materials Project

RuRu3H2(CO)9(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four ruthenium molecules, and four Ru3H2(CO)9 clusters. In two of the Ru3H2(CO)9 clusters, there are three inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+0.92+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. There is one shorter (1.77 Å) and one longer (1.78 Å) Ru–H bond length. In the second Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+0.92+ and one H1+ atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Ru–C bond length. The Ru–H bond length is 1.80 Å. In the third Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C+0.92+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.92 Å) Ru–C bond length. The Ru–H bond length is 1.80 Å. There are nine inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ 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 single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. There are nine 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In two of the Ru3H2(CO)9 clusters, there are three inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+0.92+ and two H1+ atoms. There are a spread of Ru–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.75 Å) and one longer (1.77 Å) Ru–H bond length. In the second Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+0.92+ and one H1+ atom. There are a spread of Ru–C bond distances ranging from 1.89–1.91 Å. The Ru–H bond length is 1.78 Å. In the third Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C+0.92+ and one H1+ atom. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. The Ru–H bond length is 1.77 Å. There are nine inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ 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 single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+0.92+ site, C+0.92+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. There are nine 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge5Ru3 by Materials Project

Sm2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.22–3.52 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.48 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Sm and six Ge atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Sm, three Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Sm, three Ru, and four Ge atoms. Both Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru3Cl by Materials Project

Ru3Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ru and four equivalent Cl atoms to form distorted RuRu4Cl4 tetrahedra that share corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu4Cl4 tetrahedra, edges with four equivalent RuRu8Cl4 cuboctahedra, edges with four equivalent ClRu12 cuboctahedra, edges with twelve equivalent RuRu4Cl4 tetrahedra, and faces with six equivalent RuRu4Cl4 tetrahedra. All Ru–Ru bond lengths are 2.68 Å. All Ru–Cl bond lengths are 2.68 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cl atoms to form RuRu8Cl4 cuboctahedra that share corners with four equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent RuRu8Cl4 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent RuRu8Cl4 cuboctahedra, and faces with six equivalent ClRu12 cuboctahedra. All Ru–Cl bond lengths are 2.97 Å. Cl is bonded to twelve Ru atoms to form distorted ClRu12 cuboctahedra that share corners with four equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent ClRu12 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent ClRu12 cuboctahedra, and faces with six equivalent RuRu8Cl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Sb8Ru9 by Materials Project

Ru9Zn7Sb8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in an octahedral geometry to six equivalent Sb atoms. All Ru–Sb bond lengths are 2.71 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Zn and four Sb atoms. There are one shorter (2.57 Å) and three longer (2.61 Å) Ru–Zn bond lengths. There are one shorter (2.63 Å) and three longer (2.77 Å) Ru–Sb bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Ru and six Sb atoms. There are two shorter (3.00 Å) and four longer (3.02 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent Zn atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Ru and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ru5 by Materials Project

Ru5Si3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ru+2.40+ sites. In the first Ru+2.40+ site, Ru+2.40+ is bonded to six Si4- atoms to form a mixture of distorted edge and corner-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.54 Å) and two longer (2.68 Å) Ru–Si bond lengths. In the second Ru+2.40+ site, Ru+2.40+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.39–2.77 Å. In the third Ru+2.40+ site, Ru+2.40+ is bonded in a 4-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.99 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight Ru+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Ru+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ru4 by Materials Project

Sc11Ru4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ru clusters and one Sc16Ru7 framework. In each Sc6Ru cluster, Sc is bonded in a single-bond geometry to one Ru atom. The Sc–Ru bond length is 2.65 Å. Ru is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ru7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing ScRu4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.97 Å) Sc–Ru bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ru atoms. All Sc–Ru bond lengths are 2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ru site, Ru is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru3C9Se2O9 by Materials Project

Ru3Se2(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eighteen formaldehyde molecules and two Ru3Se2 clusters. In each Ru3Se2 cluster, there are three inequivalent Ru+3.33+ sites. In the first Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to two Se2- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Ru–Se bond lengths. In the second Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to two Se2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ru–Se bond lengths. In the third Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ru–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ru+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ru+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B2Ru5 by Materials Project

Ta3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Ta–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.86 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ta and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Ta and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2FeB2Ru5 by Materials Project

Zr2FeRu5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Zr–Ru bond distances ranging from 2.79–2.96 Å. There are one shorter (2.65 Å) and two longer (2.85 Å) Zr–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.22 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent B atoms. All Ru–B bond lengths are 2.25 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 9-coordinate geometry to three equivalent Zr and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ge5Ru3 by Materials Project

Pr2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.25–3.51 Å. There are a spread of Pr–Ge bond distances ranging from 3.03–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.52 Å) and two longer (2.66 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Pr, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Pr, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ge5Ru3 by Materials Project

Er2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.19 Å) and two longer (3.46 Å) Er–Ru bond lengths. There are a spread of Er–Ge bond distances ranging from 2.97–3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Er and six Ge atoms. There are four shorter (2.50 Å) and two longer (2.59 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.40–2.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Er and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Er, three Ru, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Er, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗