DOE OSTI2020
Sm11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.18–3.71 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.56 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.20–3.85 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.29 Å) and twelve longer (3.41 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.17–3.44 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.32 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.40 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are one shorter (3.07 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Sm and eight Cd atoms. There are one shorter (3.04 Å) and three longer (3.06 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Cd atoms. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. All Cd–Sm bond lengths are 3.48 Å. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Sm and twelve equivalent Cd atoms. In the ninth Cd site, Cd is bonded to four Sm and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.35 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Sm and nine Cd atoms. There are one shorter (3.05 Å) and two longer (3.26 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. Both Cd–Cd bond lengths are 2.93 Å. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to four Sm and eight Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the fourteenth Cd site, Cd is bonded in a 9-coordinate geometry to five Sm and eight Cd atoms.