LiBa2SmCoCu2O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent O(4) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Co(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Co(1) atoms.
LiBa2SmCoCu2O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a bent 150 degrees geometry to two equivalent O(4) atoms. Both Li(1)-O(4) bond lengths are 1.96 Å. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There is one shorter (2.88 Å) and one longer (2.97 Å) Ba(1)-O(1) bond length. Both Ba(1)-O(3) bond lengths are 2.85 Å. There are two shorter (2.78 Å) and two longer (3.04 Å) Ba(1)-O(2) bond lengths. Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Sm(1)-O(1) bond lengths. All Sm(1)-O(3) bond lengths are 2.45 Å. Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Co(1)-O(2) bond lengths are 1.85 Å. There is one shorter (1.94 Å) and one longer (2.06 Å) Co(1)-O(4) bond length. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 1.91 Å. Both Cu(1)-O(3) bond lengths are 2.00 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Co(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Co(1) atoms.