DOI: 10.17188/1686893
title: Materials Data on Pr11Cd45 by Materials Project

description: Cd45Pr11 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 Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.21–3.43 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.20–3.86 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.32 Å) and twelve longer (3.43 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.33–3.59 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.19–3.72 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.18 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Pr and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.43 Å. In the third Cd site, Cd is bonded to three Pr and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdPr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.20 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Pr and four Cd atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Pr and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdPr4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.41 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the seventh Cd site, Cd is bonded to four Pr and eight Cd atoms to form distorted CdPr4Cd8 cuboctahedra that share corners with two equivalent CdPr3Cd9 cuboctahedra, edges with two equivalent CdPr4Cd8 cuboctahedra, and faces with twelve CdPr3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.29 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Pr and eight Cd atoms. There are one shorter (3.07 Å) and one longer (3.17 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Pr and seven Cd atoms. The Cd–Cd bond length is 3.06 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Pr and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Pr and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Pr and seven Cd atoms.