Materials Data on TaZn2 by Materials Project
TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (2.98 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. All Ta–Ta bond lengths are 3.10 Å. There are a spread of Ta–Zn bond distances ranging from 2.93–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are one shorter (3.06 Å) and three longer (3.10 Å) Ta–Ta bond lengths. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. The Ta–Ta bond length is 3.06 Å. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Zn atoms. There are three shorter (2.94 Å) and nine longer (2.95 Å) Ta–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.43–2.62 Å. In the second Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.53 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Ta and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTa6Zn6 cuboctahedra.