MgTi3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form MgTi12 cuboctahedra that share corners with two equivalent Mg(1)Ti12 cuboctahedra, corners with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), four equivalent Ti(1), and four equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent Mg(1)Ti12 cuboctahedra, corners with four equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with ten equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(1)Ti12 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1) and eight equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with two equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with eight equivalent Mg(1)Ti12 cuboctahedra, corners with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra.
MgTi3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form MgTi12 cuboctahedra that share corners with two equivalent Mg(1)Ti12 cuboctahedra, corners with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.93 Å) Mg(1)-Ti(2) bond lengths. There are a spread of Mg(1)-Ti(1) bond distances ranging from 2.95-3.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), four equivalent Ti(1), and four equivalent Ti(2) atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent Mg(1)Ti12 cuboctahedra, corners with four equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with ten equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(1)Ti12 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. There are a spread of Ti(1)-Ti(1) bond distances ranging from 2.89-2.95 Å. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.92-3.02 Å. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1) and eight equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with two equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with eight equivalent Mg(1)Ti12 cuboctahedra, corners with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with six equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra.