NaH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent H(2), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Na(1) and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Na(1), one H(2), and one O(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one Br(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Na(2) and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one H(1), and one Br(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one O(1), and one Br(1) atom. Br(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom.
NaH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent H(2), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. Both Na(1)-H(2) bond lengths are 2.41 Å. Both Na(1)-O(1) bond lengths are 2.31 Å. Both Na(1)-O(2) bond lengths are 2.45 Å. Both Na(1)-O(5) bond lengths are 2.31 Å. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Na(2)-O(3) bond lengths are 2.67 Å. Both Na(2)-O(4) bond lengths are 2.45 Å. Both Na(2)-O(5) bond lengths are 2.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Na(1) and one O(1) atom. The H(2)-O(1) bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Na(1), one H(2), and one O(5) atom. The O(1)-O(5) bond length is 1.49 Å. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(1) and one Br(1) atom. The O(2)-Br(1) bond length is 1.68 Å. In the third O site, O(3) is bonded in a water-like geometry to one Na(2) and one Br(1) atom. The O(3)-Br(1) bond length is 1.66 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one H(1), and one Br(1) atom. The O(4)-Br(1) bond length is 2.02 Å. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one O(1), and one Br(1) atom. The O(5)-Br(1) bond length is 2.36 Å. Br(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom.