Materials Data on Sm3Mg13Zn30 by Materials Project

Abstract

Sm3Mg13Zn30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P6_3/mmc 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 Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, two equivalent Sm, and nine Zn atoms. Both Mg–Sm bond lengths are 3.42 Å. There are a spread of Mg–Zn bond distances ranging from 2.70–2.97 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Zn atoms. There are six shorter (2.85 Å) and two longer (3.03 Å) Mg–Zn bond lengths. Sm is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.01–3.45 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Mg, one Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.64 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to three Mg, two equivalent Sm, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.96 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share edges with six equivalent ZnSm2Mg4Zn6 cuboctahedra and faces with twenty ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.67 Å. In the fourth Zn site, Zn is bonded to six Mg, one Sm, and five Zn atoms to form distorted ZnSmMg6Zn5 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with eleven ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.64 Å. In the fifth Zn site, Zn is bonded to four Mg, two equivalent Sm, and six Zn atoms to form distorted ZnSm2Mg4Zn6 cuboctahedra that share corners with eight ZnSmMg6Zn5 cuboctahedra, edges with three ZnMg6Zn6 cuboctahedra, and faces with nine ZnSmMg6Zn5 cuboctahedra. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to four Mg, three equivalent Sm, and four Zn atoms. The Zn–Zn bond length is 2.61 Å. In the seventh Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnSmMg6Zn5 cuboctahedra, edges with four equivalent ZnSmMg6Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. Both Zn–Zn bond lengths are 2.70 Å.