Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2), three equivalent Mo(1), and two equivalent O(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(2) atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with four equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra, and faces with four equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Mo site, Mo(2) is bonded to six equivalent Zr(2) and six equivalent Mo(1) atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form OZr6 octahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with six equivalent O(1)Zr6 octahedra, edges with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with four equivalent Mo(1)Zr8Mo4 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-43°.
Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and two equivalent O(1) atoms. Both Zr(1)-Mo(1) bond lengths are 2.95 Å. Both Zr(1)-O(1) bond lengths are 2.25 Å. In the second Zr site, Zr(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2), three equivalent Mo(1), and two equivalent O(1) atoms. The Zr(2)-Mo(2) bond length is 3.16 Å. There is one shorter (3.06 Å) and two longer (3.13 Å) Zr(2)-Mo(1) bond lengths. Both Zr(2)-O(1) bond lengths are 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(2) atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with four equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra, and faces with four equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mo(1)-Mo(1) bond lengths are 2.84 Å. Both Mo(1)-Mo(2) bond lengths are 2.69 Å. In the second Mo site, Mo(2) is bonded to six equivalent Zr(2) and six equivalent Mo(1) atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with six equivalent Mo(1)Zr8Mo4 cuboctahedra. O(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form OZr6 octahedra that share corners with four equivalent Mo(1)Zr8Mo4 cuboctahedra, corners with six equivalent O(1)Zr6 octahedra, edges with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with four equivalent Mo(1)Zr8Mo4 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-43°.