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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrBe5 by Materials Project

Be5Zr 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 Zr atoms. All Be–Be bond lengths are 2.17 Å. All Be–Zr bond lengths are 2.64 Å. In the second Be site, Be is bonded to eight Be and four equivalent Zr atoms to form a mixture of corner, edge, and face-sharing BeZr4Be8 cuboctahedra. All Be–Be bond lengths are 2.28 Å. All Be–Zr bond lengths are 2.86 Å. Zr is bonded in a 6-coordinate geometry to eighteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBe2 by Materials Project

Be2Zr 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 Zr atoms. All Be–Be bond lengths are 2.21 Å. All Be–Zr bond lengths are 2.74 Å. Zr is bonded to twelve equivalent Be atoms to form a mixture of face and edge-sharing ZrBe12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Be17 by Materials Project

Be17Zr2 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 Zr atom. There are a spread of Be–Be bond distances ranging from 2.12–2.40 Å. The Be–Zr bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Zr atoms to form distorted BeZr2Be10 cuboctahedra that share corners with fourteen BeZr2Be10 cuboctahedra, edges with six equivalent BeZr3Be9 cuboctahedra, and faces with ten BeZr2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.18 Å) Be–Be bond lengths. Both Be–Zr bond lengths are 2.87 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Zr atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.36 Å. Both Be–Zr bond lengths are 2.70 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing BeZr3Be9 cuboctahedra. Both Be–Be bond lengths are 2.17 Å. There are a spread of Be–Zr bond distances ranging from 2.74–2.86 Å. Zr is bonded in a 1-coordinate geometry to nineteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBe13 by Materials Project

Be13Zr 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 twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.12 Å. In the second Be site, Be is bonded to ten Be and two equivalent Zr atoms to form distorted BeZr2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeZr2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.16–2.31 Å. Both Be–Zr bond lengths are 2.93 Å. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

36 MATERIALS SCIENCE↗