U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K5La4Si4O16F by Materials Project
Abstract
K5La4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.93 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) K–O bond lengths. Both K–F bond lengths are 2.79 Å. La3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.47–2.82 Å. The La–F bond length is 2.78 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+, one La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one Si4+ atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-866662
- 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; K5La4Si4O16F; F-K-La-O-Si
- OSTI Identifier:
- 1311653
- DOI:
- https://doi.org/10.17188/1311653
Citation Formats
The Materials Project. Materials Data on K5La4Si4O16F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311653.
The Materials Project. Materials Data on K5La4Si4O16F by Materials Project. United States. doi:https://doi.org/10.17188/1311653
The Materials Project. 2020.
"Materials Data on K5La4Si4O16F by Materials Project". United States. doi:https://doi.org/10.17188/1311653. https://www.osti.gov/servlets/purl/1311653. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1311653,
title = {Materials Data on K5La4Si4O16F by Materials Project},
author = {The Materials Project},
abstractNote = {K5La4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.93 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) K–O bond lengths. Both K–F bond lengths are 2.79 Å. La3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.47–2.82 Å. The La–F bond length is 2.78 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+, one La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one Si4+ atom. F1- is bonded to two equivalent K1+ and four equivalent La3+ atoms to form distorted corner-sharing FK2La4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1311653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}