Materials Data on ZrMn3 by Materials Project

Abstract

ZrMn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and fifteen Mn atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.73–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.02 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.92 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr and thirteen Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr and nine Mn atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr3Mn9 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are six shorter (2.42 Å) and three longer (2.87 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn9 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.54 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr and eight Mn atoms to form MnZr4Mn8 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.80 Å. In the fourth Mn site, Mn is bonded to five Zr and seven Mn atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.85 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.