U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNdO2 by Materials Project
Abstract
KNdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent KO6 pentagonal pyramids, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. All Nd–O bond lengths are 2.42 Å. O2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of corner, edge, and face-sharing OK3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.
- Publication Date:
- Other Number(s):
- mp-768864
- 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; K-Nd-O; KNdO2; crystal structure
- OSTI Identifier:
- 1298530
- DOI:
- https://doi.org/10.17188/1298530
Citation Formats
Materials Data on KNdO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298530.
Materials Data on KNdO2 by Materials Project. United States. doi:https://doi.org/10.17188/1298530
2020.
"Materials Data on KNdO2 by Materials Project". United States. doi:https://doi.org/10.17188/1298530. https://www.osti.gov/servlets/purl/1298530. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1298530,
title = {Materials Data on KNdO2 by Materials Project},
abstractNote = {KNdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent KO6 pentagonal pyramids, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. All Nd–O bond lengths are 2.42 Å. O2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of corner, edge, and face-sharing OK3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.},
doi = {10.17188/1298530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}