ZnO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. In the second Zn site, Zn(2,4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. In the third Zn site, Zn(3) is bonded to six equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Zn(1) and three equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third O site, O(3) is bonded to three equivalent Zn(1) and three equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted.
ZnO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. All Zn(1)-O(2) bond lengths are 2.16 Å. All Zn(1)-O(3) bond lengths are 2.17 Å. In the second Zn site, Zn(2,4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. All Zn(2,4)-O(1) bond lengths are 2.16 Å. All Zn(2,4)-O(3) bond lengths are 2.16 Å. In the third Zn site, Zn(3) is bonded to six equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Zn(3)-O(2) bond lengths are 2.21 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Zn(1) and three equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third O site, O(3) is bonded to three equivalent Zn(1) and three equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted.