Materials Data on NaCO2 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1208236· OSTI ID:1208236

The Materials Project

NaCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C3+ atom.

• 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: 1208236
• Report Number(s): mp-4534
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
NaCO2
C-Na-O