ZrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form a mixture of corner, edge, and face-sharing ZrAs6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. There are two inequivalent As sites. In the first As site, As(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing AsZr6 octahedra. In the second As site, As(2) is bonded to six equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing AsZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°.
ZrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form a mixture of corner, edge, and face-sharing ZrAs6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. All Zr(1)-As(1) bond lengths are 2.67 Å. All Zr(1)-As(2) bond lengths are 2.80 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to six equivalent Zr(1) atoms to form a mixture of corner and edge-sharing AsZr6 octahedra. In the second As site, As(2) is bonded to six equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing AsZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°.