U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca7MgTiMn7O24 by Materials Project
Abstract
Ca7MgTiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.71 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. Mg2+ is bonded to twelvemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1076543
- 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; Ca7MgTiMn7O24; Ca-Mg-Mn-O-Ti
- OSTI Identifier:
- 1475712
- DOI:
- https://doi.org/10.17188/1475712
Citation Formats
The Materials Project. Materials Data on Ca7MgTiMn7O24 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1475712.
The Materials Project. Materials Data on Ca7MgTiMn7O24 by Materials Project. United States. doi:https://doi.org/10.17188/1475712
The Materials Project. 2020.
"Materials Data on Ca7MgTiMn7O24 by Materials Project". United States. doi:https://doi.org/10.17188/1475712. https://www.osti.gov/servlets/purl/1475712. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1475712,
title = {Materials Data on Ca7MgTiMn7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7MgTiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.71 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. Mg2+ is bonded to twelve O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.67–2.69 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.92 Å) and three longer (1.93 Å) Ti–O bond length. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.88–1.91 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom.},
doi = {10.17188/1475712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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