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Title: Materials Data on BaFe3Si4SO11 by Materials Project

Abstract

BaFe3Si4SO11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to one S2- and twelve O2- atoms. The Ba–S bond length is 3.24 Å. There are a spread of Ba–O bond distances ranging from 3.05–3.12 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent S2- and four O2- atoms to form distorted FeS2O4 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. Both Fe–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.16 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe2+ site, Fe2+ 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 (2.04 Å) and four longer (2.19 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded tomore » two equivalent S2- and four equivalent O2- atoms to form distorted FeS2O4 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. Both Fe–S bond lengths are 2.50 Å. All Fe–O bond lengths are 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 FeS2O4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.60 Å) and three longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeS2O4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.58 Å) and three longer (1.69 Å) Si–O bond length. S2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe2+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1214792
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; BaFe3Si4SO11; Ba-Fe-O-S-Si
OSTI Identifier:
1662625
DOI:
https://doi.org/10.17188/1662625

Citation Formats

The Materials Project. Materials Data on BaFe3Si4SO11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662625.
The Materials Project. Materials Data on BaFe3Si4SO11 by Materials Project. United States. doi:https://doi.org/10.17188/1662625
The Materials Project. 2020. "Materials Data on BaFe3Si4SO11 by Materials Project". United States. doi:https://doi.org/10.17188/1662625. https://www.osti.gov/servlets/purl/1662625. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662625,
title = {Materials Data on BaFe3Si4SO11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFe3Si4SO11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to one S2- and twelve O2- atoms. The Ba–S bond length is 3.24 Å. There are a spread of Ba–O bond distances ranging from 3.05–3.12 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent S2- and four O2- atoms to form distorted FeS2O4 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. Both Fe–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.16 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe2+ site, Fe2+ 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 (2.04 Å) and four longer (2.19 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form distorted FeS2O4 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. Both Fe–S bond lengths are 2.50 Å. All Fe–O bond lengths are 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 FeS2O4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.60 Å) and three longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeS2O4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.58 Å) and three longer (1.69 Å) Si–O bond length. S2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe2+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.},
doi = {10.17188/1662625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}