U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na4Co2P(CO4)4 by Materials Project
Abstract
Na4Co2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. P5+ is bonded to four equivalent O2- atoms to formmore »
- Publication Date:
- Other Number(s):
- mp-771217
- 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; Na4Co2P(CO4)4; crystal structure
- OSTI Identifier:
- 1300375
- DOI:
- https://doi.org/10.17188/1300375
Citation Formats
Materials Data on Na4Co2P(CO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300375.
Materials Data on Na4Co2P(CO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1300375
2020.
"Materials Data on Na4Co2P(CO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1300375. https://www.osti.gov/servlets/purl/1300375. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1300375,
title = {Materials Data on Na4Co2P(CO4)4 by Materials Project},
abstractNote = {Na4Co2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Co+3.50+, and one C4+ atom.},
doi = {10.17188/1300375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}