U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCd(PO3)3 by Materials Project
Abstract
KCd(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CdO6 octahedra. All K–O bond lengths are 2.85 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Cd–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
- Publication Date:
- Other Number(s):
- mp-1211746
- 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; Cd-K-O-P; KCd(PO3)3; crystal structure
- OSTI Identifier:
- 1731578
- DOI:
- https://doi.org/10.17188/1731578
Citation Formats
Materials Data on KCd(PO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731578.
Materials Data on KCd(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1731578
2020.
"Materials Data on KCd(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1731578. https://www.osti.gov/servlets/purl/1731578. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1731578,
title = {Materials Data on KCd(PO3)3 by Materials Project},
abstractNote = {KCd(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CdO6 octahedra. All K–O bond lengths are 2.85 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Cd–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.},
doi = {10.17188/1731578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 09 00:00:00 EDT 2020},
month = {Sat May 09 00:00:00 EDT 2020}
}