DOE OSTI2020
ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.