BaZrSe3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, corners with six equivalent Zr(1)Se6 octahedra, faces with eight equivalent Ba(1)Se12 cuboctahedra, and faces with six equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 21°. Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with two equivalent Zr(1)Se6 octahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms.
BaZrSe3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, corners with six equivalent Zr(1)Se6 octahedra, faces with eight equivalent Ba(1)Se12 cuboctahedra, and faces with six equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are six shorter (3.63 Å) and six longer (3.81 Å) Ba(1)-Se(1) bond lengths. Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with two equivalent Zr(1)Se6 octahedra. All Zr(1)-Se(1) bond lengths are 2.70 Å. Se(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms.