MgTi5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Ti(3), two equivalent Ti(4), two equivalent Ti(5), and four equivalent Ti(2) atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(4)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(4)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Ti12 cuboctahedra, faces with two equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with six equivalent Ti(3)Mg2Ti10 cuboctahedra. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), and four equivalent Ti(5) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(3)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(1)Ti12 cuboctahedra, edges with three equivalent Ti(3)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with eight equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Ti12 cuboctahedra, and faces with six equivalent Ti(4)Mg2Ti10 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(5) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent Ti(3)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(1)Ti12 cuboctahedra, edges with three equivalent Ti(3)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(1)Ti12 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with six equivalent Ti(5)Mg2Ti10 cuboctahedra. In the third Ti site, Ti(3) is bonded to two equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(4) atoms to form distorted TiMg2Ti10 cuboctahedra that share corners with six equivalent Ti(3)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(1)Ti12 cuboctahedra, edges with three equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Ti12 cuboctahedra, edges with four equivalent Ti(4)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with four equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(4)Mg2Ti10 cuboctahedra, and faces with six equivalent Mg(1)Mg2Ti10 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(4), two equivalent Ti(5), and four equivalent Ti(3) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(4)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with three equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(3)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(4)Mg2Ti10 cuboctahedra, and faces with six equivalent Ti(1)Ti12 cuboctahedra. In the fifth Ti site, Ti(5) is bonded to two equivalent Mg(1), two equivalent Ti(2), two equivalent Ti(4), two equivalent Ti(5), and four equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(4)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with three equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(4)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(1)Ti12 cuboctahedra, edges with eight equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Ti12 cuboctahedra, and faces with six equivalent Ti(2)Mg4Ti8 cuboctahedra.
MgTi5 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent Mg(1), two equivalent Ti(3), two equivalent Ti(4), two equivalent Ti(5), and four equivalent Ti(2) atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(4)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(4)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(1)Ti12 cuboctahedra, faces with two equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with six equivalent Ti(3)Mg2Ti10 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 2.91 Å. Both Mg(1)-Ti(3) bond lengths are 2.98 Å. Both Mg(1)-Ti(4) bond lengths are 2.95 Å. Both Mg(1)-Ti(5) bond lengths are 3.02 Å. All Mg(1)-Ti(2) bond lengths are 2.97 Å. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), and four equivalent Ti(5) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(3)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(1)Ti12 cuboctahedra, edges with three equivalent Ti(3)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with eight equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Ti12 cuboctahedra, and faces with six equivalent Ti(4)Mg2Ti10 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 2.91 Å. Both Ti(1)-Ti(2) bond lengths are 2.88 Å. Both Ti(1)-Ti(3) bond lengths are 2.87 Å. Both Ti(1)-Ti(4) bond lengths are 2.92 Å. All Ti(1)-Ti(5) bond lengths are 2.93 Å. In the second Ti site, Ti(2) is bonded to four equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(5) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent Ti(3)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(1)Ti12 cuboctahedra, edges with three equivalent Ti(3)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(1)Ti12 cuboctahedra, edges with four equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with four equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg4Ti8 cuboctahedra, and faces with six equivalent Ti(5)Mg2Ti10 cuboctahedra. Both Ti(2)-Ti(2) bond lengths are 2.91 Å. Both Ti(2)-Ti(3) bond lengths are 3.06 Å. Both Ti(2)-Ti(5) bond lengths are 2.95 Å. In the third Ti site, Ti(3) is bonded to two equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(4) atoms to form distorted TiMg2Ti10 cuboctahedra that share corners with six equivalent Ti(3)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(1)Ti12 cuboctahedra, edges with three equivalent Ti(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Ti12 cuboctahedra, edges with four equivalent Ti(4)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with four equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(4)Mg2Ti10 cuboctahedra, and faces with six equivalent Mg(1)Mg2Ti10 cuboctahedra. Both Ti(3)-Ti(3) bond lengths are 2.91 Å. All Ti(3)-Ti(4) bond lengths are 2.93 Å. In the fourth Ti site, Ti(4) is bonded to two equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(4), two equivalent Ti(5), and four equivalent Ti(3) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(4)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with three equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(3)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(4)Mg2Ti10 cuboctahedra, and faces with six equivalent Ti(1)Ti12 cuboctahedra. Both Ti(4)-Ti(4) bond lengths are 2.91 Å. Both Ti(4)-Ti(5) bond lengths are 2.85 Å. In the fifth Ti site, Ti(5) is bonded to two equivalent Mg(1), two equivalent Ti(2), two equivalent Ti(4), two equivalent Ti(5), and four equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent Mg(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(4)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(5)Mg2Ti10 cuboctahedra, edges with three equivalent Mg(1)Mg2Ti10 cuboctahedra, edges with three equivalent Ti(4)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(1)Ti12 cuboctahedra, edges with eight equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Mg(1)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(3)Mg2Ti10 cuboctahedra, faces with two equivalent Ti(4)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(5)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(1)Ti12 cuboctahedra, and faces with six equivalent Ti(2)Mg4Ti8 cuboctahedra. Both Ti(5)-Ti(5) bond lengths are 2.91 Å.