ScZrMnNi3 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. Mn(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), and six equivalent Ni(1) atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. Ni(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), two equivalent Mn(1), and four equivalent Ni(1) atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra.
ScZrMnNi3 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. All Sc(1)-Zr(1) bond lengths are 3.03 Å. All Sc(1)-Mn(1) bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Sc(1)-Ni(1) bond lengths. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. All Zr(1)-Mn(1) bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Zr(1)-Ni(1) bond lengths. Mn(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), and six equivalent Ni(1) atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. All Mn(1)-Ni(1) bond lengths are 2.47 Å. Ni(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), two equivalent Mn(1), and four equivalent Ni(1) atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.47 Å.