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.
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