NiBiSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Bi(1) and three equivalent Se(1) atoms to form NiBi3Se3 octahedra that share corners with twelve equivalent Ni(1)Bi3Se3 octahedra, corners with three equivalent Bi(1)Ni3Se trigonal pyramids, and corners with three equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. Bi(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted BiNi3Se trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Bi(1)Ni3Se trigonal pyramids, and corners with nine equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. Se(1) is bonded to three equivalent Ni(1) and one Bi(1) atom to form distorted SeNi3Bi trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Se(1)Ni3Bi trigonal pyramids, and corners with nine equivalent Bi(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
NiBiSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Bi(1) and three equivalent Se(1) atoms to form NiBi3Se3 octahedra that share corners with twelve equivalent Ni(1)Bi3Se3 octahedra, corners with three equivalent Bi(1)Ni3Se trigonal pyramids, and corners with three equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. All Ni(1)-Bi(1) bond lengths are 2.66 Å. All Ni(1)-Se(1) bond lengths are 2.50 Å. Bi(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted BiNi3Se trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Bi(1)Ni3Se trigonal pyramids, and corners with nine equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. The Bi(1)-Se(1) bond length is 2.83 Å. Se(1) is bonded to three equivalent Ni(1) and one Bi(1) atom to form distorted SeNi3Bi trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Se(1)Ni3Bi trigonal pyramids, and corners with nine equivalent Bi(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.