Materials Data on Ti5Mn7 by Materials Project

Abstract

Ti5Mn7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and nine equivalent Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.83–2.99 Å. There are six shorter (2.82 Å) and three longer (2.91 Å) Ti–Mn bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Mn atoms. All Ti–Ti bond lengths are 2.93 Å. There are three shorter (2.74 Å) and nine longer (2.81 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded to six equivalent Ti and six equivalent Mn atoms to form TiTi6Mn6 cuboctahedra that share corners with twelve equivalent MnTi7Mn5 cuboctahedra, edges with six equivalent TiTi6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. All Ti–Mn bond lengths are 2.49 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to seven Ti and five Mn atoms to form distorted MnTi7Mn5 cuboctahedra that share corners with two equivalent TiTi6Mn6 cuboctahedra, corners with sixteen MnTi7Mn5 cuboctahedra, edges with six equivalent MnTi7Mn5 cuboctahedra, faces with three equivalent TiTi6Mn6 cuboctahedra, and faces with fifteen MnTi7Mn5 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.50 Å. In the second Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnTi7Mn5 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, faces with two equivalent TiTi6Mn6 cuboctahedra, and faces with eighteen equivalent MnTi7Mn5 cuboctahedra.