Materials Data on NaClO3 by Materials Project
NaClO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.83 Å. There are one shorter (2.58 Å) and one longer (2.75 Å) Na–Cl bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. There are one shorter (2.57 Å) and one longer (2.73 Å) Na–Cl bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to six O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.87–2.97 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.77 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.55–3.26 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the second Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the third Cl site, Cl is bonded in a distorted linear geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1281315
- Report Number(s):
- mp-655586
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na3PO12 by Materials Project
Materials Data on Li4FeC6ClO21 by Materials Project