NaH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with four equivalent Br(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) 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 O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 bent 120 degrees 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 3-coordinate geometry to one Na(1), one O(1), and one Br(1) atom. Br(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted BrO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°.
NaH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with four equivalent Br(1)O4 tetrahedra. Both Na(1)-O(1) bond lengths are 2.35 Å. Both Na(1)-O(2) bond lengths are 2.47 Å. Both Na(1)-O(5) bond lengths are 2.49 Å. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Na(2)-O(3) bond lengths are 2.38 Å. Both Na(2)-O(4) bond lengths are 2.32 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 0.97 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1), one H(2), and one O(5) atom. The O(1)-O(5) bond length is 1.47 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 1.65 Å. In the third O site, O(3) is bonded in a bent 120 degrees 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 2.06 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one O(1), and one Br(1) atom. The O(5)-Br(1) bond length is 2.15 Å. Br(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form distorted BrO4 tetrahedra that share corners with two equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°.