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Materials Data on Be17Ru3 by Materials Project

Be17Ru3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.20–2.46 Å. Both Be–Ru bond lengths are 2.42 Å. In the second Be site, Be is bonded to nine Be and three equivalent Ru atoms to form a mixture of edge and face-sharing BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.05–2.23 Å. There are one shorter (2.51 Å) and two longer (2.53 Å) Be–Ru bond lengths. In the third Be site, Be is bonded to ten Be and two equivalent Ru atoms to form distorted BeBe10Ru2 cuboctahedra that share corners with four equivalent BeBe10Ru2 cuboctahedra, an edgeedge with one BeBe10Ru2 cuboctahedra, and faces with six equivalent BeBe9Ru3 cuboctahedra. All Be–Be bond lengths are 2.21 Å. Both Be–Ru bond lengths are 2.61 Å. In the fourth Be site, Be is bonded in a 9-coordinate geometry to six Be and three equivalent Ru atoms. There are three shorter (2.12 Å) and three longer (2.17 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.44 Å. In the fifth Be site, Be is bonded in a 10-coordinate geometry to seven Be and three equivalent Ru atoms. There are one shorter (2.17 Å) and two longer (2.21 Å) Be–Be bond lengths. There are a spread of Be–Ru bond distances ranging from 2.39–2.47 Å. In the sixth Be site, Be is bonded in a distorted q6 geometry to six Be and three equivalent Ru atoms. The Be–Be bond length is 2.12 Å. There are one shorter (2.40 Å) and two longer (2.51 Å) Be–Ru bond lengths. Ru is bonded in a 4-coordinate geometry to sixteen Be atoms.

36 MATERIALS SCIENCE↗

Materials Data on Be3Ru by Materials Project

Be3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.30–2.49 Å. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. In the second Be site, Be is bonded to eight equivalent Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. In the third Be site, Be is bonded to eight equivalent Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. Ru is bonded to twelve Be atoms to form RuBe12 cuboctahedra that share corners with six equivalent RuBe12 cuboctahedra, corners with twelve BeBe8Ru4 cuboctahedra, edges with eighteen BeBe8Ru4 cuboctahedra, faces with eight equivalent RuBe12 cuboctahedra, and faces with twelve BeBe8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Be3Ru by Materials Project

Be3Ru is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with twelve equivalent BeBe8Ru4 cuboctahedra, edges with eight equivalent BeBe8Ru4 cuboctahedra, edges with eight equivalent RuBe12 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with ten equivalent BeBe8Ru4 cuboctahedra. There are four shorter (2.25 Å) and four longer (2.46 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.46 Å. In the second Be site, Be is bonded in a square co-planar geometry to eight equivalent Be and four equivalent Ru atoms. All Be–Ru bond lengths are 2.25 Å. Ru is bonded to twelve Be atoms to form RuBe12 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, edges with eight equivalent RuBe12 cuboctahedra, edges with sixteen equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with eight equivalent BeBe8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Be46Ru7 by Materials Project

Be46Ru7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.52 Å. All Be–Ru bond lengths are 2.51 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.40–2.49 Å. All Be–Ru bond lengths are 2.54 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.34 Å. Both Be–Ru bond lengths are 2.49 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.34 Å. There are one shorter (2.38 Å) and two longer (2.45 Å) Be–Ru bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.33 Å. Both Be–Ru bond lengths are 2.50 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.35 Å. There are one shorter (2.39 Å) and two longer (2.44 Å) Be–Ru bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the nineteenth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.25 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.30 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. The Be–Be bond length is 2.03 Å. There are one shorter (2.34 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.31 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-fourth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.25 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.14 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.45 Å) Be–Ru bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Be–Ru bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.46 Å) Be–Ru bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Ru site, Ru is bonded in a 12-coordinate geometry to twelve Be atoms.

36 MATERIALS SCIENCE↗

Materials Data on Be8Ru by Materials Project

Be8Ru crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.11–2.43 Å. All Be–Ru bond lengths are 2.44 Å. In the second Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.41 Å. Both Be–Ru bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to ten Be and one Ru atom. There are one shorter (2.13 Å) and three longer (2.63 Å) Be–Be bond lengths. The Be–Ru bond length is 2.31 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent Ru atoms to form distorted BeBe10Ru2 cuboctahedra that share corners with eight BeBe9Ru3 cuboctahedra, edges with two equivalent BeBe10Ru2 cuboctahedra, and faces with fourteen BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.03–2.50 Å. Both Be–Ru bond lengths are 2.42 Å. In the fifth Be site, Be is bonded in a 6-coordinate geometry to twelve Be atoms. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. All Be–Ru bond lengths are 2.51 Å. Ru is bonded in a 1-coordinate geometry to sixteen Be atoms.

36 MATERIALS SCIENCE↗