Li(NbCl3)3In crystallizes in the triclinic P-1 space group. The structure consists of two 7440-74-6 atoms inside a Li(NbCl3)3 framework. In the Li(NbCl3)3 framework, Li(1) is bonded to one Cl(6), one Cl(8), and two equivalent Cl(3) atoms to form LiCl4 tetrahedra that share  a cornercorner with one Nb(1)Cl5 square pyramid,  a cornercorner with one Nb(2)Cl5 square pyramid, corners with two equivalent Nb(3)Cl5 square pyramids, and  an edgeedge with one Li(1)Cl4 tetrahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), one Cl(2), one Cl(5), one Cl(6), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and  a cornercorner with one Li(1)Cl4 tetrahedra. In the second Nb site, Nb(2) is bonded to one Cl(2), one Cl(4), one Cl(5), one Cl(7), and one Cl(8) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and  a cornercorner with one Li(1)Cl4 tetrahedra. In the third Nb site, Nb(3) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(7), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(2)Cl5 square pyramids, and corners with two equivalent Li(1)Cl4 tetrahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Nb(3) atom. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a bent 120 degrees geometry to one Li(1) and one Nb(1) atom. In the seventh Cl site, Cl(7) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the eighth Cl site, Cl(8) is bonded in a bent 120 degrees geometry to one Li(1) and one Nb(2) atom. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom.
Li(NbCl3)3In crystallizes in the triclinic P-1 space group. The structure consists of two 7440-74-6 atoms inside a Li(NbCl3)3 framework. In the Li(NbCl3)3 framework, Li(1) is bonded to one Cl(6), one Cl(8), and two equivalent Cl(3) atoms to form LiCl4 tetrahedra that share  a cornercorner with one Nb(1)Cl5 square pyramid,  a cornercorner with one Nb(2)Cl5 square pyramid, corners with two equivalent Nb(3)Cl5 square pyramids, and  an edgeedge with one Li(1)Cl4 tetrahedra. The Li(1)-Cl(6) bond length is 2.47 Å. The Li(1)-Cl(8) bond length is 2.40 Å. There is one shorter (2.45 Å) and one longer (2.49 Å) Li(1)-Cl(3) bond length. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), one Cl(2), one Cl(5), one Cl(6), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and  a cornercorner with one Li(1)Cl4 tetrahedra. The Nb(1)-Cl(1) bond length is 2.47 Å. The Nb(1)-Cl(2) bond length is 2.48 Å. The Nb(1)-Cl(5) bond length is 2.47 Å. The Nb(1)-Cl(6) bond length is 2.68 Å. The Nb(1)-Cl(9) bond length is 2.48 Å. In the second Nb site, Nb(2) is bonded to one Cl(2), one Cl(4), one Cl(5), one Cl(7), and one Cl(8) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and  a cornercorner with one Li(1)Cl4 tetrahedra. The Nb(2)-Cl(2) bond length is 2.49 Å. The Nb(2)-Cl(4) bond length is 2.48 Å. The Nb(2)-Cl(5) bond length is 2.47 Å. The Nb(2)-Cl(7) bond length is 2.47 Å. The Nb(2)-Cl(8) bond length is 2.63 Å. In the third Nb site, Nb(3) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(7), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(2)Cl5 square pyramids, and corners with two equivalent Li(1)Cl4 tetrahedra. The Nb(3)-Cl(1) bond length is 2.47 Å. The Nb(3)-Cl(3) bond length is 2.70 Å. The Nb(3)-Cl(4) bond length is 2.48 Å. The Nb(3)-Cl(7) bond length is 2.46 Å. The Nb(3)-Cl(9) bond length is 2.48 Å. There are nine inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Nb(3) atom. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a bent 120 degrees geometry to one Li(1) and one Nb(1) atom. In the seventh Cl site, Cl(7) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the eighth Cl site, Cl(8) is bonded in a bent 120 degrees geometry to one Li(1) and one Nb(2) atom. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom.