Ba3InSe4Cl crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to six equivalent Se(1) and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to eight equivalent Se(1) and two equivalent Cl(1) atoms. In(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one In(1) atom to form distorted SeBa5In octahedra that share corners with four equivalent Cl(1)Ba6 octahedra, corners with ten equivalent Se(1)Ba5In octahedra, edges with eight equivalent Se(1)Ba5In octahedra, faces with two equivalent Se(1)Ba5In octahedra, and faces with two equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 35-63°. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with six equivalent Cl(1)Ba6 octahedra, corners with sixteen equivalent Se(1)Ba5In octahedra, and faces with eight equivalent Se(1)Ba5In octahedra. The corner-sharing octahedral tilt angles range from 0-63°.
Ba3InSe4Cl crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to six equivalent Se(1) and two equivalent Cl(1) atoms. There are two shorter (3.15 Å) and four longer (3.51 Å) Ba(1)-Se(1) bond lengths. Both Ba(1)-Cl(1) bond lengths are 3.30 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to eight equivalent Se(1) and two equivalent Cl(1) atoms. All Ba(2)-Se(1) bond lengths are 3.67 Å. Both Ba(2)-Cl(1) bond lengths are 3.84 Å. In(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. All In(1)-Se(1) bond lengths are 2.58 Å. Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one In(1) atom to form distorted SeBa5In octahedra that share corners with four equivalent Cl(1)Ba6 octahedra, corners with ten equivalent Se(1)Ba5In octahedra, edges with eight equivalent Se(1)Ba5In octahedra, faces with two equivalent Se(1)Ba5In octahedra, and faces with two equivalent Cl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 35-63°. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted ClBa6 octahedra that share corners with six equivalent Cl(1)Ba6 octahedra, corners with sixteen equivalent Se(1)Ba5In octahedra, and faces with eight equivalent Se(1)Ba5In octahedra. The corner-sharing octahedral tilt angles range from 0-63°.