InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. In(1) is bonded to one Sb(5) and three equivalent Sb(4) atoms to form InSb4 tetrahedra that share corners with three equivalent Ga(1)Sb4 tetrahedra, corners with three equivalent Ga(4)Sb4 tetrahedra, and corners with six equivalent In(1)Sb4 tetrahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Sb(1) and three equivalent Sb(5) atoms to form GaSb4 tetrahedra that share corners with three equivalent In(1)Sb4 tetrahedra, corners with three equivalent Ga(2)Sb4 tetrahedra, and corners with six equivalent Ga(1)Sb4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form corner-sharing GaSb4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Sb(3) and three equivalent Sb(2) atoms to form corner-sharing GaSb4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Sb(4) and three equivalent Sb(3) atoms to form GaSb4 tetrahedra that share corners with three equivalent In(1)Sb4 tetrahedra, corners with three equivalent Ga(3)Sb4 tetrahedra, and corners with six equivalent Ga(4)Sb4 tetrahedra. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Ga(1) and three equivalent Ga(2) atoms to form SbGa4 tetrahedra that share corners with three equivalent Sb(2)Ga4 tetrahedra, corners with three equivalent Sb(5)InGa3 tetrahedra, and corners with six equivalent Sb(1)Ga4 tetrahedra. In the second Sb site, Sb(2) is bonded to one Ga(2) and three equivalent Ga(3) atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb site, Sb(3) is bonded to one Ga(3) and three equivalent Ga(4) atoms to form SbGa4 tetrahedra that share corners with three equivalent Sb(2)Ga4 tetrahedra, corners with three equivalent Sb(4)In3Ga tetrahedra, and corners with six equivalent Sb(3)Ga4 tetrahedra. In the fourth Sb site, Sb(4) is bonded to three equivalent In(1) and one Ga(4) atom to form SbIn3Ga tetrahedra that share corners with three equivalent Sb(3)Ga4 tetrahedra, corners with three equivalent Sb(5)InGa3 tetrahedra, and corners with six equivalent Sb(4)In3Ga tetrahedra. In the fifth Sb site, Sb(5) is bonded to one In(1) and three equivalent Ga(1) atoms to form SbInGa3 tetrahedra that share corners with three equivalent Sb(1)Ga4 tetrahedra, corners with three equivalent Sb(4)In3Ga tetrahedra, and corners with six equivalent Sb(5)InGa3 tetrahedra.
InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. In(1) is bonded to one Sb(5) and three equivalent Sb(4) atoms to form InSb4 tetrahedra that share corners with three equivalent Ga(1)Sb4 tetrahedra, corners with three equivalent Ga(4)Sb4 tetrahedra, and corners with six equivalent In(1)Sb4 tetrahedra. The In(1)-Sb(5) bond length is 2.84 Å. All In(1)-Sb(4) bond lengths are 2.80 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Sb(1) and three equivalent Sb(5) atoms to form GaSb4 tetrahedra that share corners with three equivalent In(1)Sb4 tetrahedra, corners with three equivalent Ga(2)Sb4 tetrahedra, and corners with six equivalent Ga(1)Sb4 tetrahedra. The Ga(1)-Sb(1) bond length is 2.70 Å. All Ga(1)-Sb(5) bond lengths are 2.72 Å. In the second Ga site, Ga(2) is bonded to one Sb(2) and three equivalent Sb(1) atoms to form corner-sharing GaSb4 tetrahedra. The Ga(2)-Sb(2) bond length is 2.72 Å. All Ga(2)-Sb(1) bond lengths are 2.73 Å. In the third Ga site, Ga(3) is bonded to one Sb(3) and three equivalent Sb(2) atoms to form corner-sharing GaSb4 tetrahedra. The Ga(3)-Sb(3) bond length is 2.70 Å. All Ga(3)-Sb(2) bond lengths are 2.74 Å. In the fourth Ga site, Ga(4) is bonded to one Sb(4) and three equivalent Sb(3) atoms to form GaSb4 tetrahedra that share corners with three equivalent In(1)Sb4 tetrahedra, corners with three equivalent Ga(3)Sb4 tetrahedra, and corners with six equivalent Ga(4)Sb4 tetrahedra. The Ga(4)-Sb(4) bond length is 2.67 Å. All Ga(4)-Sb(3) bond lengths are 2.73 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Ga(1) and three equivalent Ga(2) atoms to form SbGa4 tetrahedra that share corners with three equivalent Sb(2)Ga4 tetrahedra, corners with three equivalent Sb(5)InGa3 tetrahedra, and corners with six equivalent Sb(1)Ga4 tetrahedra. In the second Sb site, Sb(2) is bonded to one Ga(2) and three equivalent Ga(3) atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb site, Sb(3) is bonded to one Ga(3) and three equivalent Ga(4) atoms to form SbGa4 tetrahedra that share corners with three equivalent Sb(2)Ga4 tetrahedra, corners with three equivalent Sb(4)In3Ga tetrahedra, and corners with six equivalent Sb(3)Ga4 tetrahedra. In the fourth Sb site, Sb(4) is bonded to three equivalent In(1) and one Ga(4) atom to form SbIn3Ga tetrahedra that share corners with three equivalent Sb(3)Ga4 tetrahedra, corners with three equivalent Sb(5)InGa3 tetrahedra, and corners with six equivalent Sb(4)In3Ga tetrahedra. In the fifth Sb site, Sb(5) is bonded to one In(1) and three equivalent Ga(1) atoms to form SbInGa3 tetrahedra that share corners with three equivalent Sb(1)Ga4 tetrahedra, corners with three equivalent Sb(4)In3Ga tetrahedra, and corners with six equivalent Sb(5)InGa3 tetrahedra.