Be12Ti crystallizes in the hexagonal P6/mmm space group. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to three equivalent Be(1), six equivalent Be(4), and three equivalent Ti(1) atoms to form BeTi3Be9 cuboctahedra that share corners with three equivalent Be(1)Ti3Be9 cuboctahedra, corners with twelve equivalent Be(4)Ti2Be10 cuboctahedra, corners with three equivalent Ti(1)Be20 hexagonal bipyramids, edges with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with three equivalent Be(1)Ti3Be9 cuboctahedra, faces with eighteen equivalent Be(4)Ti2Be10 cuboctahedra, and faces with three equivalent Ti(1)Be20 hexagonal bipyramids. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(2) and six equivalent Be(4) atoms. In the third Be site, Be(3) is bonded in a 8-coordinate geometry to one Be(3), six equivalent Be(4), and one Ti(1) atom. In the fourth Be site, Be(4) is bonded to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), four equivalent Be(4), and two equivalent Ti(1) atoms to form distorted BeTi2Be10 cuboctahedra that share corners with four equivalent Be(1)Ti3Be9 cuboctahedra, corners with fourteen equivalent Be(4)Ti2Be10 cuboctahedra, edges with seven equivalent Be(4)Ti2Be10 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with nine equivalent Be(4)Ti2Be10 cuboctahedra, and faces with four equivalent Ti(1)Be20 hexagonal bipyramids. Ti(1) is bonded to two equivalent Be(3), six equivalent Be(1), and twelve equivalent Be(4) atoms to form distorted TiBe20 hexagonal bipyramids that share corners with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with twenty-four equivalent Be(4)Ti2Be10 cuboctahedra, and faces with six equivalent Ti(1)Be20 hexagonal bipyramids.
Be12Ti crystallizes in the hexagonal P6/mmm space group. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to three equivalent Be(1), six equivalent Be(4), and three equivalent Ti(1) atoms to form BeTi3Be9 cuboctahedra that share corners with three equivalent Be(1)Ti3Be9 cuboctahedra, corners with twelve equivalent Be(4)Ti2Be10 cuboctahedra, corners with three equivalent Ti(1)Be20 hexagonal bipyramids, edges with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with three equivalent Be(1)Ti3Be9 cuboctahedra, faces with eighteen equivalent Be(4)Ti2Be10 cuboctahedra, and faces with three equivalent Ti(1)Be20 hexagonal bipyramids. All Be(1)-Be(1) bond lengths are 2.44 Å. All Be(1)-Be(4) bond lengths are 2.14 Å. All Be(1)-Ti(1) bond lengths are 2.44 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Be(2) and six equivalent Be(4) atoms. All Be(2)-Be(2) bond lengths are 2.44 Å. All Be(2)-Be(4) bond lengths are 2.26 Å. In the third Be site, Be(3) is bonded in a 8-coordinate geometry to one Be(3), six equivalent Be(4), and one Ti(1) atom. The Be(3)-Be(3) bond length is 2.24 Å. All Be(3)-Be(4) bond lengths are 2.25 Å. The Be(3)-Ti(1) bond length is 2.55 Å. In the fourth Be site, Be(4) is bonded to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), four equivalent Be(4), and two equivalent Ti(1) atoms to form distorted BeTi2Be10 cuboctahedra that share corners with four equivalent Be(1)Ti3Be9 cuboctahedra, corners with fourteen equivalent Be(4)Ti2Be10 cuboctahedra, edges with seven equivalent Be(4)Ti2Be10 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with nine equivalent Be(4)Ti2Be10 cuboctahedra, and faces with four equivalent Ti(1)Be20 hexagonal bipyramids. All Be(4)-Be(4) bond lengths are 2.11 Å. Both Be(4)-Ti(1) bond lengths are 2.75 Å. Ti(1) is bonded to two equivalent Be(3), six equivalent Be(1), and twelve equivalent Be(4) atoms to form distorted TiBe20 hexagonal bipyramids that share corners with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with six equivalent Be(1)Ti3Be9 cuboctahedra, faces with twenty-four equivalent Be(4)Ti2Be10 cuboctahedra, and faces with six equivalent Ti(1)Be20 hexagonal bipyramids.