Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one Cl(1) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(3), three equivalent Ba(2), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), and three equivalent Ba(3) atoms.
Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) and one Cl(2) atom. There are four shorter (2.68 Å) and four longer (3.04 Å) Ba(1)-O(1) bond lengths. The Ba(1)-Cl(2) bond length is 3.56 Å. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. All Ba(2)-O(1) bond lengths are 2.80 Å. Both Ba(2)-Cl(2) bond lengths are 3.20 Å. There is one shorter (3.20 Å) and two longer (3.59 Å) Ba(2)-Cl(1) bond lengths. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to four equivalent O(1), two equivalent Cl(1), and three equivalent Cl(2) atoms. All Ba(3)-O(1) bond lengths are 2.80 Å. Both Ba(3)-Cl(1) bond lengths are 3.28 Å. There is one shorter (3.42 Å) and two longer (3.46 Å) Ba(3)-Cl(2) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one Cl(1) atom. All Cu(1)-O(1) bond lengths are 2.01 Å. The Cu(1)-Cl(1) bond length is 2.63 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 2.02 Å. O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Cu(1), and one Cu(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(3), three equivalent Ba(2), and one Cu(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), and three equivalent Ba(3) atoms.