U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCu(IO3)3 by Materials Project
Abstract
NaCu(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.89 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–Imore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554430
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaCu(IO3)3; Cu-I-Na-O
- OSTI Identifier:
- 1267897
- DOI:
- https://doi.org/10.17188/1267897
Citation Formats
The Materials Project. Materials Data on NaCu(IO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267897.
The Materials Project. Materials Data on NaCu(IO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1267897
The Materials Project. 2020.
"Materials Data on NaCu(IO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1267897. https://www.osti.gov/servlets/purl/1267897. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267897,
title = {Materials Data on NaCu(IO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCu(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.89 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Cu2+, and one I5+ atom. The O–I bond length is 1.87 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cu2+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one I5+ atom. The O–I bond length is 1.87 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.},
doi = {10.17188/1267897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}