Re3N crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to three equivalent Re(2) and three equivalent N(1) atoms. In the second Re site, Re(2) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form ReRe12 cuboctahedra that share corners with six equivalent Re(2)Re12 cuboctahedra, corners with twelve equivalent N(1)Re6 pentagonal pyramids, edges with six equivalent Re(2)Re12 cuboctahedra, faces with six equivalent Re(2)Re12 cuboctahedra, and faces with two equivalent N(1)Re6 pentagonal pyramids. N(1) is bonded to six equivalent Re(1) atoms to form distorted NRe6 pentagonal pyramids that share corners with twelve equivalent Re(2)Re12 cuboctahedra, edges with six equivalent N(1)Re6 pentagonal pyramids, and faces with two equivalent Re(2)Re12 cuboctahedra.
Re3N crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to three equivalent Re(2) and three equivalent N(1) atoms. All Re(1)-Re(2) bond lengths are 2.70 Å. All Re(1)-N(1) bond lengths are 2.16 Å. In the second Re site, Re(2) is bonded to six equivalent Re(1) and six equivalent Re(2) atoms to form ReRe12 cuboctahedra that share corners with six equivalent Re(2)Re12 cuboctahedra, corners with twelve equivalent N(1)Re6 pentagonal pyramids, edges with six equivalent Re(2)Re12 cuboctahedra, faces with six equivalent Re(2)Re12 cuboctahedra, and faces with two equivalent N(1)Re6 pentagonal pyramids. All Re(2)-Re(2) bond lengths are 2.82 Å. N(1) is bonded to six equivalent Re(1) atoms to form distorted NRe6 pentagonal pyramids that share corners with twelve equivalent Re(2)Re12 cuboctahedra, edges with six equivalent N(1)Re6 pentagonal pyramids, and faces with two equivalent Re(2)Re12 cuboctahedra.