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Title: Materials Data on Na3CaFe(SiO3)8 by Materials Project

Abstract

Na3CaFe(SiO3)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharingmore » SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and one Si atom. In the seventh O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221288
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3CaFe(SiO3)8; Ca-Fe-Na-O-Si
OSTI Identifier:
1734121
DOI:
https://doi.org/10.17188/1734121

Citation Formats

The Materials Project. Materials Data on Na3CaFe(SiO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734121.
The Materials Project. Materials Data on Na3CaFe(SiO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1734121
The Materials Project. 2020. "Materials Data on Na3CaFe(SiO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1734121. https://www.osti.gov/servlets/purl/1734121. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1734121,
title = {Materials Data on Na3CaFe(SiO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CaFe(SiO3)8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.64 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and one Si atom. In the seventh O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms.},
doi = {10.17188/1734121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}