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Title: Materials Data on NaCa2Fe5(SiO3)8 by Materials Project

Abstract

NaCa2Fe5(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.54 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. There are three inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (1.91 Å) and four longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Si4+ sites. In the firstmore » Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 33–61°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.20+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-1200869
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; NaCa2Fe5(SiO3)8; Ca-Fe-Na-O-Si
OSTI Identifier:
1685611
DOI:
https://doi.org/10.17188/1685611

Citation Formats

The Materials Project. Materials Data on NaCa2Fe5(SiO3)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685611.
The Materials Project. Materials Data on NaCa2Fe5(SiO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1685611
The Materials Project. 2019. "Materials Data on NaCa2Fe5(SiO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1685611. https://www.osti.gov/servlets/purl/1685611. Pub date:Sat Nov 16 00:00:00 EST 2019
@article{osti_1685611,
title = {Materials Data on NaCa2Fe5(SiO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCa2Fe5(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.54 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. There are three inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (1.91 Å) and four longer (2.12 Å) Fe–O bond lengths. 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 three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 33–61°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.20+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1685611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}