U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2CoPCO7 by Materials Project
Abstract
Na2CoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, andmore »
- Publication Date:
- Other Number(s):
- mp-770988
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Co-Na-O-P; Na2CoPCO7; crystal structure
- OSTI Identifier:
- 1300231
- DOI:
- https://doi.org/10.17188/1300231
Citation Formats
Materials Data on Na2CoPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300231.
Materials Data on Na2CoPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1300231
2020.
"Materials Data on Na2CoPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1300231. https://www.osti.gov/servlets/purl/1300231. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1300231,
title = {Materials Data on Na2CoPCO7 by Materials Project},
abstractNote = {Na2CoCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co3+, and one P5+ atom.},
doi = {10.17188/1300231},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}