DOI: 10.17188/1728128
title: Materials Data on Tb11Cd45 by Materials Project

description: Tb11Cd45 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 Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.15–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.17–3.82 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Tb–Cd bond lengths. In the fourth Tb site, Tb is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.27–3.54 Å. In the fifth Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.15–3.67 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.13 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.37 Å. In the third Cd site, Cd is bonded to three Tb and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.80–3.18 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Tb and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Tb and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.33 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.29 Å. In the seventh Cd site, Cd is bonded to four Tb and eight Cd atoms to form distorted CdTb4Cd8 cuboctahedra that share corners with two equivalent CdTb3Cd9 cuboctahedra, edges with two equivalent CdTb4Cd8 cuboctahedra, and faces with twelve CdTb3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Tb and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.15 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Tb and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Tb and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Tb and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Tb and seven Cd atoms.