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Title: Materials Data on KLi3Zr2(Si2O5)6 by Materials Project

Abstract

KLi3Zr2(Si2O5)6 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.10 Å. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZrO6 octahedra. All Li–O bond lengths are 1.98 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In themore » third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-16055
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KLi3Zr2(Si2O5)6; K-Li-O-Si-Zr
OSTI Identifier:
1191543
DOI:
https://doi.org/10.17188/1191543

Citation Formats

The Materials Project. Materials Data on KLi3Zr2(Si2O5)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191543.
The Materials Project. Materials Data on KLi3Zr2(Si2O5)6 by Materials Project. United States. doi:https://doi.org/10.17188/1191543
The Materials Project. 2020. "Materials Data on KLi3Zr2(Si2O5)6 by Materials Project". United States. doi:https://doi.org/10.17188/1191543. https://www.osti.gov/servlets/purl/1191543. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1191543,
title = {Materials Data on KLi3Zr2(Si2O5)6 by Materials Project},
author = {The Materials Project},
abstractNote = {KLi3Zr2(Si2O5)6 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.10 Å. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZrO6 octahedra. All Li–O bond lengths are 1.98 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one Si4+ atom.},
doi = {10.17188/1191543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}