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Materials Data on HfBe13 by Materials Project

Be13Hf crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Hf atoms to form a mixture of distorted edge, face, and corner-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.11–2.31 Å. Both Be–Hf bond lengths are 2.92 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. Hf is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

36 MATERIALS SCIENCE↗

Materials Data on HfBe5 by Materials Project

Be5Hf crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a 9-coordinate geometry to six equivalent Be and three equivalent Hf atoms. All Be–Be bond lengths are 2.16 Å. All Be–Hf bond lengths are 2.61 Å. In the second Be site, Be is bonded to eight Be and four equivalent Hf atoms to form a mixture of corner, edge, and face-sharing BeHf4Be8 cuboctahedra. All Be–Be bond lengths are 2.26 Å. All Be–Hf bond lengths are 2.84 Å. Hf is bonded in a 6-coordinate geometry to eighteen Be atoms.

36 MATERIALS SCIENCE↗

Materials Data on HfBe2 by Materials Project

HfBe2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to three equivalent Be and six equivalent Hf atoms. All Be–Be bond lengths are 2.19 Å. All Be–Hf bond lengths are 2.70 Å. Hf is bonded to twelve equivalent Be atoms to form a mixture of edge and face-sharing HfBe12 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on HfBe by Materials Project

BeHf is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to two equivalent Be and seven equivalent Hf atoms. Both Be–Be bond lengths are 2.24 Å. There are a spread of Be–Hf bond distances ranging from 2.66–2.89 Å. Hf is bonded in a 7-coordinate geometry to seven equivalent Be atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hf3Be by Materials Project

BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Hf atoms to form BeHf12 cuboctahedra that share corners with four equivalent BeHf12 cuboctahedra, corners with eight equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.02 Å) Be–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Be and eight Hf atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.02 Å) Hf–Hf bond lengths. In the second Hf site, Hf is bonded to four equivalent Be and eight equivalent Hf atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent HfHf8Be4 cuboctahedra, corners with eight equivalent BeHf12 cuboctahedra, edges with twenty-four HfHf8Be4 cuboctahedra, faces with six equivalent BeHf12 cuboctahedra, and faces with twelve HfHf8Be4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Hf2Be17 by Materials Project

Be17Hf2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are a spread of Be–Be bond distances ranging from 2.11–2.40 Å. The Be–Hf bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Hf atoms to form distorted BeHf2Be10 cuboctahedra that share corners with twenty-two BeHf2Be10 cuboctahedra, edges with ten BeHf3Be9 cuboctahedra, and faces with eighteen BeHf2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.17 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.85 Å. In the third Be site, Be is bonded to ten Be and two equivalent Hf atoms to form distorted BeHf2Be10 cuboctahedra that share corners with twenty-four BeHf2Be10 cuboctahedra, edges with five BeHf3Be9 cuboctahedra, and faces with twenty-one BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.16–2.34 Å. Both Be–Hf bond lengths are 2.67 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Hf atoms to form a mixture of corner, edge, and face-sharing BeHf3Be9 cuboctahedra. Both Be–Be bond lengths are 2.15 Å. There are a spread of Be–Hf bond distances ranging from 2.72–2.84 Å. Hf is bonded in a 10-coordinate geometry to nineteen Be atoms.

36 MATERIALS SCIENCE↗

Materials Data on Hf2Be17 by Materials Project

Be17Hf2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are a spread of Be–Be bond distances ranging from 2.09–2.39 Å. The Be–Hf bond length is 2.59 Å. In the second Be site, Be is bonded to ten Be and two equivalent Hf atoms to form BeHf2Be10 cuboctahedra that share corners with twenty-two BeHf2Be10 cuboctahedra, edges with ten BeHf3Be9 cuboctahedra, and faces with eighteen BeHf2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.17 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.82 Å. In the third Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted face, edge, and corner-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.34 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Be–Hf bond lengths. In the fourth Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of distorted face, edge, and corner-sharing BeHf3Be9 cuboctahedra. Both Be–Be bond lengths are 2.14 Å. There are a spread of Be–Hf bond distances ranging from 2.74–2.87 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Hf site, Hf is bonded in a 8-coordinate geometry to twenty Be atoms.

36 MATERIALS SCIENCE↗