U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3MgFe2(CO3)6 by Materials Project
Abstract
Ca3MgFe2(CO3)6 is Calcite-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.39 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.39 Å) and three longer (2.41 Å) Ca–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–O bond lengths are 2.13 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Fe–O bond lengths are 2.15 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227755
- 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; Ca3MgFe2(CO3)6; C-Ca-Fe-Mg-O
- OSTI Identifier:
- 1663602
- DOI:
- https://doi.org/10.17188/1663602
Citation Formats
The Materials Project. Materials Data on Ca3MgFe2(CO3)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663602.
The Materials Project. Materials Data on Ca3MgFe2(CO3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1663602
The Materials Project. 2020.
"Materials Data on Ca3MgFe2(CO3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1663602. https://www.osti.gov/servlets/purl/1663602. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663602,
title = {Materials Data on Ca3MgFe2(CO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3MgFe2(CO3)6 is Calcite-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.39 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.39 Å) and three longer (2.41 Å) Ca–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–O bond lengths are 2.13 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Fe–O bond lengths are 2.15 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom.},
doi = {10.17188/1663602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}