Materials Data on Ho13(Mg2Zn27)2 by Materials Project

Ho13(Mg2Zn27)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ho and twelve Zn atoms. All Mg–Ho bond lengths are 3.11 Å. There are six shorter (2.82 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.61–2.71 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.01–3.22 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Mg and fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.00–3.29 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to thirteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.96–3.24 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.88–3.49 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to two Mg, three Ho, and three Zn atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to three Ho and six Zn atoms. There are two shorter (2.55 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form face-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Ho and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.97 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Mg, four Ho, and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Ho and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form face-sharing ZnHo3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, three Ho, and five Zn atoms. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, four Ho, and three Zn atoms.