Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.74 Å. In the third Na site, Na is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.70 Å) and one longer (2.71 Å) Na–Cl bond lengths. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.67–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Na atoms.