Materials Data on TiBe12 by Materials Project

Abstract

Be12Ti crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Ti atoms to form BeTi3Be9 cuboctahedra that share corners with fifteen BeTi3Be9 cuboctahedra, corners with three equivalent TiBe20 hexagonal bipyramids, edges with six equivalent BeTi3Be9 cuboctahedra, faces with twenty-one BeTi3Be9 cuboctahedra, and faces with three equivalent TiBe20 hexagonal bipyramids. There are six shorter (2.14 Å) and three longer (2.44 Å) Be–Be bond lengths. All Be–Ti bond lengths are 2.44 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are six shorter (2.26 Å) and three longer (2.44 Å) Be–Be bond lengths. In the third Be site, Be is bonded in a 8-coordinate geometry to seven Be and one Ti atom. There are one shorter (2.24 Å) and six longer (2.25 Å) Be–Be bond lengths. The Be–Ti bond length is 2.55 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent Ti atoms to form distorted BeTi2Be10 cuboctahedra that share corners with eighteen BeTi3Be9 cuboctahedra, edges with seven equivalent BeTi2Be10 cuboctahedra, faces with fifteen BeTi3Be9 cuboctahedra, and faces with four equivalent TiBe20 hexagonal bipyramids. All Be–Be bond lengths are 2.11 Å. Both Be–Ti bond lengths are 2.75 Å. Ti is bonded to twenty Be atoms to form distorted TiBe20 hexagonal bipyramids that share corners with six equivalent BeTi3Be9 cuboctahedra, faces with thirty BeTi3Be9 cuboctahedra, and faces with six equivalent TiBe20 hexagonal bipyramids.