U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNbPCO7 by Materials Project
Abstract
KNbCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.16 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-767415
- 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-K-Nb-O-P; KNbPCO7; crystal structure
- OSTI Identifier:
- 1297587
- DOI:
- https://doi.org/10.17188/1297587
Citation Formats
Materials Data on KNbPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1297587.
Materials Data on KNbPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1297587
2020.
"Materials Data on KNbPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1297587. https://www.osti.gov/servlets/purl/1297587. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1297587,
title = {Materials Data on KNbPCO7 by Materials Project},
abstractNote = {KNbCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.16 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb4+, and one P5+ atom.},
doi = {10.17188/1297587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}