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Title: Materials Data on ZnFe(SiO3)2 by Materials Project

Abstract

FeZn(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.07 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 3-coordinate geometry to one Fe2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Zn2+, and one Si4+ atom.

Publication Date:
Other Number(s):
mvc-5135
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; ZnFe(SiO3)2; Fe-O-Si-Zn
OSTI Identifier:
1321277
DOI:
10.17188/1321277

Citation Formats

The Materials Project. Materials Data on ZnFe(SiO3)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1321277.
The Materials Project. Materials Data on ZnFe(SiO3)2 by Materials Project. United States. doi:10.17188/1321277.
The Materials Project. 2014. "Materials Data on ZnFe(SiO3)2 by Materials Project". United States. doi:10.17188/1321277. https://www.osti.gov/servlets/purl/1321277. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1321277,
title = {Materials Data on ZnFe(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeZn(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.07 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 3-coordinate geometry to one Fe2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Zn2+, and one Si4+ atom.},
doi = {10.17188/1321277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}

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