Materials Data on CsAlFe3(SiO4)3 by Materials Project
Abstract
CsFe3Al(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with three equivalent AlO4 tetrahedra, and edges with nine SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.10–3.55 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances rangingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226105
- 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; CsAlFe3(SiO4)3; Al-Cs-Fe-O-Si
- OSTI Identifier:
- 1652801
- DOI:
- https://doi.org/10.17188/1652801
Citation Formats
The Materials Project. Materials Data on CsAlFe3(SiO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652801.
The Materials Project. Materials Data on CsAlFe3(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652801
The Materials Project. 2020.
"Materials Data on CsAlFe3(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652801. https://www.osti.gov/servlets/purl/1652801. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652801,
title = {Materials Data on CsAlFe3(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsFe3Al(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with three equivalent AlO4 tetrahedra, and edges with nine SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.10–3.55 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. There are three 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, corners with three equivalent AlO4 tetrahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe+2.67+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms.},
doi = {10.17188/1652801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}