U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Ce2Ti2Fe(Si4O13)2 by Materials Project
Abstract
Ba2Ce2Ti2Fe(Si4O13)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.00 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. Fe2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1229035
- 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; Ba2Ce2Ti2Fe(Si4O13)2; Ba-Ce-Fe-O-Si-Ti
- OSTI Identifier:
- 1726722
- DOI:
- https://doi.org/10.17188/1726722
Citation Formats
The Materials Project. Materials Data on Ba2Ce2Ti2Fe(Si4O13)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726722.
The Materials Project. Materials Data on Ba2Ce2Ti2Fe(Si4O13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726722
The Materials Project. 2020.
"Materials Data on Ba2Ce2Ti2Fe(Si4O13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726722. https://www.osti.gov/servlets/purl/1726722. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1726722,
title = {Materials Data on Ba2Ce2Ti2Fe(Si4O13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ce2Ti2Fe(Si4O13)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.00 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. Fe2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom.},
doi = {10.17188/1726722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
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