Materials Data on Zr3TiMn8 by Materials Project

Abstract

Zr3TiMn8 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, three equivalent Ti, and twelve Mn atoms. The Zr–Zr bond length is 3.09 Å. All Zr–Ti bond lengths are 2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.88 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 3.01 Å. There are a spread of Zr–Mn bond distances ranging from 2.86–2.94 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. The Zr–Ti bond length is 3.00 Å. There are nine shorter (2.87 Å) and three longer (2.97 Å) Zr–Mn bond lengths. Ti is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Ti–Mn bond distances ranging from 2.85–2.88 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form MnZr3Ti3Mn6 cuboctahedra that share corners with twelve MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr3Ti3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.48 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 MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Ti3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to four Zr, two equivalent Ti, and six Mn atoms to form MnZr4Ti2Mn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to five Zr, one Ti, and six Mn atoms to form MnZr5TiMn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Mn–Mn bond lengths.