ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent In(1), four equivalent In(2), and four equivalent In(3) atoms to form ZrIn12 cuboctahedra that share corners with eight equivalent Zr(1)In12 cuboctahedra, edges with four equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(1)Zr4In8 cuboctahedra, edges with eight equivalent In(2)Zr4In8 cuboctahedra, faces with four equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent In(2)Zr4In8 cuboctahedra, and faces with five equivalent Zr(1)In12 cuboctahedra. There are three inequivalent In sites. In the first In site, In(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr(1), four equivalent In(1), and four equivalent In(2) atoms. In the second In site, In(1) is bonded to four equivalent Zr(1), four equivalent In(1), and four equivalent In(3) atoms to form distorted InZr4In8 cuboctahedra that share corners with four equivalent In(1)Zr4In8 cuboctahedra, corners with eight equivalent In(2)Zr4In8 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(2)Zr4In8 cuboctahedra, faces with two equivalent In(2)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with eight equivalent In(1)Zr4In8 cuboctahedra. In the third In site, In(2) is bonded to four equivalent Zr(1), four equivalent In(2), and four equivalent In(3) atoms to form InZr4In8 cuboctahedra that share corners with four equivalent In(2)Zr4In8 cuboctahedra, corners with eight equivalent In(1)Zr4In8 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(1)Zr4In8 cuboctahedra, faces with two equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with eight equivalent In(2)Zr4In8 cuboctahedra.
ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Zr(1) is bonded to four equivalent In(1), four equivalent In(2), and four equivalent In(3) atoms to form ZrIn12 cuboctahedra that share corners with eight equivalent Zr(1)In12 cuboctahedra, edges with four equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(1)Zr4In8 cuboctahedra, edges with eight equivalent In(2)Zr4In8 cuboctahedra, faces with four equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent In(2)Zr4In8 cuboctahedra, and faces with five equivalent Zr(1)In12 cuboctahedra. All Zr(1)-In(1) bond lengths are 3.14 Å. All Zr(1)-In(2) bond lengths are 3.31 Å. All Zr(1)-In(3) bond lengths are 3.06 Å. There are three inequivalent In sites. In the first In site, In(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr(1), four equivalent In(1), and four equivalent In(2) atoms. All In(3)-In(1) bond lengths are 3.21 Å. All In(3)-In(2) bond lengths are 3.24 Å. In the second In site, In(1) is bonded to four equivalent Zr(1), four equivalent In(1), and four equivalent In(3) atoms to form distorted InZr4In8 cuboctahedra that share corners with four equivalent In(1)Zr4In8 cuboctahedra, corners with eight equivalent In(2)Zr4In8 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(2)Zr4In8 cuboctahedra, faces with two equivalent In(2)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with eight equivalent In(1)Zr4In8 cuboctahedra. All In(1)-In(1) bond lengths are 3.06 Å. In the third In site, In(2) is bonded to four equivalent Zr(1), four equivalent In(2), and four equivalent In(3) atoms to form InZr4In8 cuboctahedra that share corners with four equivalent In(2)Zr4In8 cuboctahedra, corners with eight equivalent In(1)Zr4In8 cuboctahedra, edges with eight equivalent Zr(1)In12 cuboctahedra, edges with eight equivalent In(1)Zr4In8 cuboctahedra, faces with two equivalent In(1)Zr4In8 cuboctahedra, faces with four equivalent Zr(1)In12 cuboctahedra, and faces with eight equivalent In(2)Zr4In8 cuboctahedra. All In(2)-In(2) bond lengths are 3.06 Å.