DOE OSTI2020
Eu4Pd12B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with twelve EuPd12 cuboctahedra, edges with four equivalent PdEu4Pd8 cuboctahedra, faces with six EuPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Eu–Pd bond distances ranging from 2.91–3.06 Å. In the second Eu site, Eu is bonded to twelve Pd atoms to form EuPd12 cuboctahedra that share corners with twelve EuPd12 cuboctahedra, edges with four equivalent PdEu4Pd8 cuboctahedra, faces with four equivalent PdEu4Pd8 cuboctahedra, and faces with six EuPd12 cuboctahedra. There are a spread of Eu–Pd bond distances ranging from 2.98–3.03 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Eu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing PdEu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pd–B bond lengths are 2.14 Å. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Eu and two equivalent Pd atoms. Both Pd–Pd bond lengths are 3.00 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Eu and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.99 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Eu and one B atom. The Pd–B bond length is 2.12 Å. In the fifth Pd site, Pd is bonded to four equivalent Eu and eight Pd atoms to form distorted PdEu4Pd8 cuboctahedra that share corners with eight equivalent PdEu4Pd8 cuboctahedra, edges with eight EuPd12 cuboctahedra, faces with four equivalent EuPd12 cuboctahedra, and faces with five equivalent PdEu4Pd8 cuboctahedra. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent EuPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.