Materials Data on TiBe3 by Materials Project

Abstract

Be3Ti is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to seven Be and five Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi5Be7 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.26 Å. There are a spread of Be–Ti bond distances ranging from 2.59–2.83 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to six equivalent Be and three equivalent Ti atoms. All Be–Ti bond lengths are 2.59 Å. In the third Be site, Be is bonded to six equivalent Be and six equivalent Ti atoms to form BeTi6Be6 cuboctahedra that share corners with twelve equivalent BeTi5Be7 cuboctahedra, edges with six equivalent BeTi6Be6 cuboctahedra, and faces with eighteen equivalent BeTi5Be7 cuboctahedra. All Be–Ti bond lengths are 2.64 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Be and four Ti atoms. There are three shorter (2.79 Å) and one longer (3.02 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Ti atoms.