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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y4Ga12Pd by Materials Project

Y4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Y–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGaPd2 by Materials Project

YPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.04–3.23 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.08 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Y and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.56–2.64 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGaPd by Materials Project

YPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 2.93–3.12 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.27 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ga atoms. There are three shorter (2.62 Å) and one longer (2.79 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2GaPd by Materials Project

Y2PdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdGa ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Ga atom. The Y–Pd bond length is 2.58 Å. The Y–Ga bond length is 2.66 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Ga is bonded in a linear geometry to two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGaPd2 by Materials Project

YPd2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPd2Ga ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.42 Å. Pd is bonded in a linear geometry to one Y and one Ga atom. The Pd–Ga bond length is 2.42 Å. Ga is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ga17Pd5 by Materials Project

Y6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share an edgeedge with one GaY4Ga4Pd4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.19–3.23 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Pd and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.26 Å) Y–Pd bond lengths. There are a spread of Y–Ga bond distances ranging from 3.09–3.52 Å. In the third Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Y–Pd bond lengths are 3.07 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.46 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Y and six Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.72 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Y and four Ga atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.71 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three Ga atoms. There are two shorter (2.65 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Y, four equivalent Pd, and four Ga atoms to form distorted GaY4Ga4Pd4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗