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Title: Materials Data on K2Zr(SiO3)3 by Materials Project

Abstract

K2ZrSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6600
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; K2Zr(SiO3)3; K-O-Si-Zr
OSTI Identifier:
1281385
DOI:
10.17188/1281385

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Zr(SiO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281385.
Persson, Kristin, & Project, Materials. Materials Data on K2Zr(SiO3)3 by Materials Project. United States. doi:10.17188/1281385.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Zr(SiO3)3 by Materials Project". United States. doi:10.17188/1281385. https://www.osti.gov/servlets/purl/1281385. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1281385,
title = {Materials Data on K2Zr(SiO3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2ZrSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1281385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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