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Title: Materials Data on Cs2Zr(SiO3)3 by Materials Project

Abstract

Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.35 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 30°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Si4+ atoms.

Publication Date:
Other Number(s):
mp-6694
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; Cs2Zr(SiO3)3; Cs-O-Si-Zr
OSTI Identifier:
1281611
DOI:
10.17188/1281611

Citation Formats

The Materials Project. Materials Data on Cs2Zr(SiO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281611.
The Materials Project. Materials Data on Cs2Zr(SiO3)3 by Materials Project. United States. doi:10.17188/1281611.
The Materials Project. 2020. "Materials Data on Cs2Zr(SiO3)3 by Materials Project". United States. doi:10.17188/1281611. https://www.osti.gov/servlets/purl/1281611. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281611,
title = {Materials Data on Cs2Zr(SiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.35 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 30°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1281611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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