Nd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Nd(2)O12 cuboctahedra, and faces with eight equivalent Cr(1)O5 square pyramids. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form CrO5 square pyramids that share corners with five equivalent Cr(1)O5 square pyramids and faces with four equivalent Nd(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cr(1) atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Nd(2) and two equivalent Cr(1) atoms.
Nd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Nd(1)-O(1) bond lengths are 2.60 Å. In the second Nd site, Nd(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Nd(2)O12 cuboctahedra, and faces with eight equivalent Cr(1)O5 square pyramids. All Nd(2)-O(2) bond lengths are 2.78 Å. All Nd(2)-O(1) bond lengths are 2.76 Å. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form CrO5 square pyramids that share corners with five equivalent Cr(1)O5 square pyramids and faces with four equivalent Nd(2)O12 cuboctahedra. The Cr(1)-O(2) bond length is 2.01 Å. All Cr(1)-O(1) bond lengths are 1.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Cr(1) atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Nd(2) and two equivalent Cr(1) atoms.