skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaCaFe2(SiO3)4 by Materials Project

Abstract

NaCaFe2(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.84 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spreadmore » of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.50+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694890
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; NaCaFe2(SiO3)4; Ca-Fe-Na-O-Si
OSTI Identifier:
1284706
DOI:
10.17188/1284706

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCaFe2(SiO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284706.
Persson, Kristin, & Project, Materials. Materials Data on NaCaFe2(SiO3)4 by Materials Project. United States. doi:10.17188/1284706.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCaFe2(SiO3)4 by Materials Project". United States. doi:10.17188/1284706. https://www.osti.gov/servlets/purl/1284706. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1284706,
title = {Materials Data on NaCaFe2(SiO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCaFe2(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.84 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.50+, and one Si4+ atom.},
doi = {10.17188/1284706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

Dataset:

Save / Share: