U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Nb3Si2O13 by Materials Project
Abstract
K3Nb3Si2O13 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559346
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K3Nb3Si2O13; K-Nb-O-Si
- OSTI Identifier:
- 1270813
- DOI:
- https://doi.org/10.17188/1270813
Citation Formats
The Materials Project. Materials Data on K3Nb3Si2O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270813.
The Materials Project. Materials Data on K3Nb3Si2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1270813
The Materials Project. 2020.
"Materials Data on K3Nb3Si2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1270813. https://www.osti.gov/servlets/purl/1270813. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270813,
title = {Materials Data on K3Nb3Si2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Nb3Si2O13 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1270813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}