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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3Ga15Ru4 by Materials Project

Y3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two Ru, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Ga3Ru)3 by Materials Project

Y2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.05–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.57–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa3Ru by Materials Project

YRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Y–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Y–Ga bond lengths. Ru is bonded to four equivalent Y and eight equivalent Ga atoms to form distorted RuY4Ga8 cuboctahedra that share corners with four equivalent RuY4Ga8 cuboctahedra, edges with four equivalent GaY6 octahedra, and faces with eight equivalent RuY4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Y atoms to form GaY6 octahedra that share corners with six equivalent GaY6 octahedra and edges with twelve equivalent RuY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗