Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Zr(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Nb(1) is bonded to three equivalent C(2) and three equivalent C(4) atoms to form NbC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Mo(1) is bonded to three equivalent C(3) and three equivalent C(4) atoms to form MoC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 octahedra, and edges with six equivalent C(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(2)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third C site, C(3) is bonded to three equivalent Zr(2) and three equivalent Mo(1) atoms to form CZr3Mo3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(3)Zr3Mo3 octahedra. The corner-sharing octahedra are not tilted. In the fourth C site, C(4) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 octahedra, and edges with six equivalent C(4)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Zr(1)-C(1) bond lengths are 2.33 Å. All Zr(1)-C(2) bond lengths are 2.34 Å. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Zr(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. All Zr(2)-C(1) bond lengths are 2.33 Å. All Zr(2)-C(3) bond lengths are 2.33 Å. Nb(1) is bonded to three equivalent C(2) and three equivalent C(4) atoms to form NbC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Nb(1)-C(2) bond lengths are 2.28 Å. All Nb(1)-C(4) bond lengths are 2.25 Å. Mo(1) is bonded to three equivalent C(3) and three equivalent C(4) atoms to form MoC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. All Mo(1)-C(3) bond lengths are 2.23 Å. All Mo(1)-C(4) bond lengths are 2.22 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 octahedra, and edges with six equivalent C(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(2)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third C site, C(3) is bonded to three equivalent Zr(2) and three equivalent Mo(1) atoms to form CZr3Mo3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(3)Zr3Mo3 octahedra. The corner-sharing octahedra are not tilted. In the fourth C site, C(4) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 octahedra, and edges with six equivalent C(4)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.