DOI: 10.17188/1707118
title: Materials Data on Lu11Cd45 by Materials Project

description: Lu11Cd45 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 Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.39 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.81 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Lu–Cd bond lengths. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Lu site, Lu is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Lu and nine Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Lu and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Lu and eight Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.31 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Lu and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to three equivalent Lu and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu 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 Lu and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Lu and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.46 Å) Cd–Lu bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.