Nb3O2Cl5 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), one Cl(1), one Cl(3), one Cl(4), and one Cl(5) atom. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), one Cl(1), one Cl(4), and two equivalent Cl(2) atoms. O(1) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Nb(2) atoms. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the fourth Cl site, Cl(4) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fifth Cl site, Cl(5) is bonded in a water-like geometry to two equivalent Nb(1) atoms.
Nb3O2Cl5 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), one Cl(1), one Cl(3), one Cl(4), and one Cl(5) atom. There is one shorter (2.04 Å) and one longer (2.15 Å) Nb(1)-O(1) bond length. The Nb(1)-Cl(1) bond length is 2.47 Å. The Nb(1)-Cl(3) bond length is 2.43 Å. The Nb(1)-Cl(4) bond length is 2.63 Å. The Nb(1)-Cl(5) bond length is 2.55 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to two equivalent O(1), one Cl(1), one Cl(4), and two equivalent Cl(2) atoms. Both Nb(2)-O(1) bond lengths are 2.03 Å. The Nb(2)-Cl(1) bond length is 2.48 Å. The Nb(2)-Cl(4) bond length is 2.62 Å. Both Nb(2)-Cl(2) bond lengths are 2.58 Å. O(1) is bonded in a distorted trigonal planar geometry to one Nb(2) and two equivalent Nb(1) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Nb(2) atoms. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to two equivalent Nb(1) atoms. In the fourth Cl site, Cl(4) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fifth Cl site, Cl(5) is bonded in a water-like geometry to two equivalent Nb(1) atoms.