NaCu3O4 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids.
NaCu3O4 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Na(1)-O(1) bond lengths. There are two shorter (2.62 Å) and two longer (2.65 Å) Na(1)-O(2) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.85 Å. Both Cu(1)-O(2) bond lengths are 1.91 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.91 Å. Both Cu(2)-O(2) bond lengths are 1.86 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(3)-O(1) bond lengths are 1.93 Å. Both Cu(3)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Na(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted edge, corner, and face-sharing ONa2Cu3 trigonal bipyramids.