DOI: 10.17188/1275223
title: Materials Data on Ce20Mg19Zn81 by Materials Project

description: Ce20Mg19Zn81 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Zn atoms. All Mg–Ce bond lengths are 3.49 Å. All Mg–Zn bond lengths are 3.06 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three Ce and nine Zn atoms. There are one shorter (3.36 Å) and two longer (3.39 Å) Mg–Ce bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.86–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to three Ce and ten Zn atoms. There are two shorter (3.31 Å) and one longer (3.34 Å) Mg–Ce bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.88–3.14 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Mg and sixteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 2.96–3.50 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to three equivalent Mg and fifteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.12–3.50 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Mg and fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.09–3.80 Å. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to three Mg and twelve Zn atoms. There are a spread of Ce–Zn bond distances ranging from 2.97–3.18 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Ce, and six Zn atoms. There are three shorter (2.75 Å) and three longer (2.78 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Mg, three equivalent Ce, and six Zn atoms to form distorted ZnCe3Mg3Zn6 cuboctahedra that share corners with three equivalent ZnCe2Mg4Zn6 cuboctahedra and faces with twelve ZnCe3Mg3Zn6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.76 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Ce, and three equivalent Zn atoms. In the fourth Zn site, Zn is bonded to four Mg, two Ce, and six Zn atoms to form ZnCe2Mg4Zn6 cuboctahedra that share corners with four ZnCe3Mg3Zn6 cuboctahedra, edges with two equivalent ZnCe2Mg4Zn6 cuboctahedra, and faces with five ZnCe3Mg3Zn6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.72 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.58 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a distorted body-centered cubic geometry to four Ce and four Zn atoms. All Zn–Zn bond lengths are 2.68 Å. In the seventh Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Mg, four Ce, and four Zn atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 10-coordinate geometry to one Mg, four Ce, and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.68 Å. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to two Mg, four Ce, and four Zn atoms. The Zn–Zn bond length is 2.54 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Mg, three equivalent Ce, and four Zn atoms.