InGa5As4 crystallizes in the trigonal R3m space group. In(1) is bonded to one Ga(5) and three equivalent Ga(1) atoms to form distorted InGa4 trigonal pyramids that share corners with three equivalent As(1)Ga4 tetrahedra, corners with three equivalent As(4)Ga4 tetrahedra, and corners with six equivalent In(1)Ga4 trigonal pyramids. There are five inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 4-coordinate geometry to three equivalent In(1) and one As(1) atom. In the second Ga site, Ga(2) is bonded to one As(2) and three equivalent As(1) atoms to form corner-sharing GaAs4 tetrahedra. In the third Ga site, Ga(3) is bonded to one As(3) and three equivalent As(2) atoms to form corner-sharing GaAs4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one As(4) and three equivalent As(3) atoms to form GaAs4 tetrahedra that share corners with three equivalent Ga(3)As4 tetrahedra, corners with three equivalent Ga(5)InAs3 tetrahedra, and corners with six equivalent Ga(4)As4 tetrahedra. In the fifth Ga site, Ga(5) is bonded to one In(1) and three equivalent As(4) atoms to form GaInAs3 tetrahedra that share corners with three equivalent Ga(4)As4 tetrahedra and corners with six equivalent Ga(5)InAs3 tetrahedra. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Ga(1) and three equivalent Ga(2) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(2)Ga4 tetrahedra, corners with six equivalent As(1)Ga4 tetrahedra, and corners with three equivalent In(1)Ga4 trigonal pyramids. In the second As site, As(2) is bonded to one Ga(2) and three equivalent Ga(3) atoms to form corner-sharing AsGa4 tetrahedra. In the third As site, As(3) is bonded to one Ga(3) and three equivalent Ga(4) atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As site, As(4) is bonded to one Ga(4) and three equivalent Ga(5) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(3)Ga4 tetrahedra, corners with six equivalent As(4)Ga4 tetrahedra, and corners with three equivalent In(1)Ga4 trigonal pyramids.
InGa5As4 crystallizes in the trigonal R3m space group. In(1) is bonded to one Ga(5) and three equivalent Ga(1) atoms to form distorted InGa4 trigonal pyramids that share corners with three equivalent As(1)Ga4 tetrahedra, corners with three equivalent As(4)Ga4 tetrahedra, and corners with six equivalent In(1)Ga4 trigonal pyramids. The In(1)-Ga(5) bond length is 2.71 Å. All In(1)-Ga(1) bond lengths are 2.81 Å. There are five inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 4-coordinate geometry to three equivalent In(1) and one As(1) atom. The Ga(1)-As(1) bond length is 2.43 Å. In the second Ga site, Ga(2) is bonded to one As(2) and three equivalent As(1) atoms to form corner-sharing GaAs4 tetrahedra. The Ga(2)-As(2) bond length is 2.48 Å. All Ga(2)-As(1) bond lengths are 2.52 Å. In the third Ga site, Ga(3) is bonded to one As(3) and three equivalent As(2) atoms to form corner-sharing GaAs4 tetrahedra. The Ga(3)-As(3) bond length is 2.49 Å. All Ga(3)-As(2) bond lengths are 2.51 Å. In the fourth Ga site, Ga(4) is bonded to one As(4) and three equivalent As(3) atoms to form GaAs4 tetrahedra that share corners with three equivalent Ga(3)As4 tetrahedra, corners with three equivalent Ga(5)InAs3 tetrahedra, and corners with six equivalent Ga(4)As4 tetrahedra. The Ga(4)-As(4) bond length is 2.48 Å. All Ga(4)-As(3) bond lengths are 2.50 Å. In the fifth Ga site, Ga(5) is bonded to one In(1) and three equivalent As(4) atoms to form GaInAs3 tetrahedra that share corners with three equivalent Ga(4)As4 tetrahedra and corners with six equivalent Ga(5)InAs3 tetrahedra. All Ga(5)-As(4) bond lengths are 2.51 Å. There are four inequivalent As sites. In the first As site, As(1) is bonded to one Ga(1) and three equivalent Ga(2) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(2)Ga4 tetrahedra, corners with six equivalent As(1)Ga4 tetrahedra, and corners with three equivalent In(1)Ga4 trigonal pyramids. In the second As site, As(2) is bonded to one Ga(2) and three equivalent Ga(3) atoms to form corner-sharing AsGa4 tetrahedra. In the third As site, As(3) is bonded to one Ga(3) and three equivalent Ga(4) atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As site, As(4) is bonded to one Ga(4) and three equivalent Ga(5) atoms to form AsGa4 tetrahedra that share corners with three equivalent As(3)Ga4 tetrahedra, corners with six equivalent As(4)Ga4 tetrahedra, and corners with three equivalent In(1)Ga4 trigonal pyramids.