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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Be2Fe by Materials Project

FeBe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing BeBe6Fe6 cuboctahedra. All Be–Be bond lengths are 2.10 Å. All Be–Fe bond lengths are 2.46 Å. In the second Be site, Be is bonded to six Be and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing BeBe6Fe6 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Be–Be bond lengths. There are two shorter (2.43 Å) and four longer (2.45 Å) Be–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to twelve Be and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Fe by Materials Project

Be3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to eight equivalent Be and four equivalent Fe atoms to form BeBe8Fe4 cuboctahedra that share corners with twelve equivalent BeBe8Fe4 cuboctahedra, edges with eight equivalent FeBe12 cuboctahedra, edges with sixteen equivalent BeBe8Fe4 cuboctahedra, faces with four equivalent FeBe12 cuboctahedra, and faces with fourteen equivalent BeBe8Fe4 cuboctahedra. All Be–Be bond lengths are 2.29 Å. All Be–Fe bond lengths are 2.29 Å. Fe is bonded to twelve equivalent Be atoms to form FeBe12 cuboctahedra that share corners with twelve equivalent FeBe12 cuboctahedra, edges with twenty-four equivalent BeBe8Fe4 cuboctahedra, faces with six equivalent FeBe12 cuboctahedra, and faces with twelve equivalent BeBe8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be5Fe by Materials Project

FeBe5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Fe atoms to form a mixture of corner, edge, and face-sharing BeBe9Fe3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.05–2.42 Å. All Be–Fe bond lengths are 2.42 Å. In the second Be site, Be is bonded in a 4-coordinate geometry to twelve equivalent Be and four equivalent Fe atoms. All Be–Fe bond lengths are 2.53 Å. Fe is bonded in a 12-coordinate geometry to sixteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be12Fe by Materials Project

Be12Fe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Fe atoms to form distorted BeBe10Fe2 cuboctahedra that share corners with ten equivalent BeBe10Fe2 cuboctahedra, edges with four equivalent BeBe10Fe2 cuboctahedra, faces with four equivalent FeBe20 cuboctahedra, and faces with six equivalent BeBe10Fe2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.04–2.17 Å. Both Be–Fe bond lengths are 2.73 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Fe atoms. There are a spread of Be–Be bond distances ranging from 2.12–2.35 Å. Both Be–Fe bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to thirteen Be and one Fe atom. There are one shorter (2.20 Å) and four longer (2.57 Å) Be–Be bond lengths. The Be–Fe bond length is 2.47 Å. Fe is bonded to twenty Be atoms to form distorted FeBe20 cuboctahedra that share corners with eight equivalent FeBe20 cuboctahedra, faces with two equivalent FeBe20 cuboctahedra, and faces with sixteen equivalent BeBe10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeFe3 by Materials Project

BeFe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Be is bonded to four equivalent Be and eight equivalent Fe atoms to form a mixture of distorted corner and face-sharing BeBe4Fe8 cuboctahedra. All Be–Be bond lengths are 2.44 Å. There are four shorter (2.24 Å) and four longer (2.52 Å) Be–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to four equivalent Be and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗