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Title: Materials Data on KNa2LiZr2(Si2O5)6 by Materials Project

Abstract

KNa2LiZr2(Si2O5)6 crystallizes in the orthorhombic Cccm 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 3.08–3.10 Å. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.06 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles aremore » 39°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-851118
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; KNa2LiZr2(Si2O5)6; K-Li-Na-O-Si-Zr
OSTI Identifier:
1308969
DOI:
https://doi.org/10.17188/1308969

Citation Formats

The Materials Project. Materials Data on KNa2LiZr2(Si2O5)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308969.
The Materials Project. Materials Data on KNa2LiZr2(Si2O5)6 by Materials Project. United States. doi:https://doi.org/10.17188/1308969
The Materials Project. 2020. "Materials Data on KNa2LiZr2(Si2O5)6 by Materials Project". United States. doi:https://doi.org/10.17188/1308969. https://www.osti.gov/servlets/purl/1308969. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308969,
title = {Materials Data on KNa2LiZr2(Si2O5)6 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa2LiZr2(Si2O5)6 crystallizes in the orthorhombic Cccm 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 3.08–3.10 Å. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.06 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1308969},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}