Materials Data on NaH3C4O5 by Materials Project
NaC4H3O5 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two NaC4H3O5 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.31 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one C+1.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C+1.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+1.50+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1715030
- Report Number(s):
- mp-1193570
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na4TeH10(SeO8)2 by Materials Project
Materials Data on Na2PH5O6 by Materials Project
Materials Data on NaP(HO2)2 by Materials Project
Dataset
·
Thu Jan 10 23:00:00 EST 2019
·
OSTI ID:1678091
Materials Data on Na2PH5O6 by Materials Project
Dataset
·
Fri May 29 00:00:00 EDT 2020
·
OSTI ID:1287246
Materials Data on NaP(HO2)2 by Materials Project
Dataset
·
Thu Jul 23 00:00:00 EDT 2020
·
OSTI ID:1285158