Materials Data on ThCd5 by Materials Project
ThCd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to fourteen Cd atoms. There are a spread of Th–Cd bond distances ranging from 3.30–3.70 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Cd–Cd bond lengths are 2.88 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.34 Å. In the third Cd site, Cd is bonded to four equivalent Th and eight Cd atoms to form a mixture of corner and face-sharing CdTh4Cd8 cuboctahedra. There are two shorter (2.78 Å) and four longer (3.14 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Th and ten Cd atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Th and nine Cd atoms. There are one shorter (3.12 Å) and two longer (3.34 Å) Cd–Cd bond lengths.