DOI: 10.17188/1675398
title: Materials Data on Y11Cd45 by Materials Project

description: Y11Cd45 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 Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.15–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.81 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Y–Cd bond lengths. In the fourth Y site, Y is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.52 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Y and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Y and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.17 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Y and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.29 Å. In the seventh Cd site, Cd is bonded to four Y and eight Cd atoms to form distorted CdY4Cd8 cuboctahedra that share corners with two equivalent CdY3Cd9 cuboctahedra, edges with two equivalent CdY4Cd8 cuboctahedra, and faces with twelve CdY3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Y and eight Cd atoms. There are one shorter (3.03 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. The Cd–Cd bond length is 3.01 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. All Cd–Y bond lengths are 3.45 Å. All Cd–Cd bond lengths are 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.14 Å) and three longer (3.25 Å) Cd–Cd bond lengths.