Zr9Re4O3 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 Re(1) and two equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Re(2), three equivalent Re(1), and two equivalent O(1) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Zr(1), six equivalent Zr(2), two equivalent Re(1), and two equivalent Re(2) atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent Re(1)Zr8Re4 cuboctahedra, corners with four equivalent O(1)Zr6 octahedra, faces with two equivalent Re(2)Zr6Re6 cuboctahedra, faces with six equivalent Re(1)Zr8Re4 cuboctahedra, and faces with four equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second Re site, Re(2) is bonded to six equivalent Zr(2) and six equivalent Re(1) atoms to form ReZr6Re6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra, faces with two equivalent Re(2)Zr6Re6 cuboctahedra, and faces with six equivalent Re(1)Zr8Re4 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 Re(1)Zr8Re4 cuboctahedra, corners with six equivalent O(1)Zr6 octahedra, edges with two equivalent Re(2)Zr6Re6 cuboctahedra, and faces with four equivalent Re(1)Zr8Re4 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-45°.
Zr9Re4O3 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 Re(1) and two equivalent O(1) atoms. Both Zr(1)-Re(1) bond lengths are 2.89 Å. Both Zr(1)-O(1) bond lengths are 2.26 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Re(2), three equivalent Re(1), and two equivalent O(1) atoms. The Zr(2)-Re(2) bond length is 3.03 Å. There is one shorter (3.01 Å) and two longer (3.06 Å) Zr(2)-Re(1) bond lengths. Both Zr(2)-O(1) bond lengths are 2.30 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Zr(1), six equivalent Zr(2), two equivalent Re(1), and two equivalent Re(2) atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent Re(1)Zr8Re4 cuboctahedra, corners with four equivalent O(1)Zr6 octahedra, faces with two equivalent Re(2)Zr6Re6 cuboctahedra, faces with six equivalent Re(1)Zr8Re4 cuboctahedra, and faces with four equivalent O(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Re(1)-Re(1) bond lengths are 2.74 Å. Both Re(1)-Re(2) bond lengths are 2.67 Å. In the second Re site, Re(2) is bonded to six equivalent Zr(2) and six equivalent Re(1) atoms to form ReZr6Re6 cuboctahedra that share edges with six equivalent O(1)Zr6 octahedra, faces with two equivalent Re(2)Zr6Re6 cuboctahedra, and faces with six equivalent Re(1)Zr8Re4 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 Re(1)Zr8Re4 cuboctahedra, corners with six equivalent O(1)Zr6 octahedra, edges with two equivalent Re(2)Zr6Re6 cuboctahedra, and faces with four equivalent Re(1)Zr8Re4 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-45°.