U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Zr2AlFeSiO12 by Materials Project
Abstract
Ca3Zr2FeAlSiO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.57 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227925
- 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; Ca3Zr2AlFeSiO12; Al-Ca-Fe-O-Si-Zr
- OSTI Identifier:
- 1749115
- DOI:
- https://doi.org/10.17188/1749115
Citation Formats
The Materials Project. Materials Data on Ca3Zr2AlFeSiO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749115.
The Materials Project. Materials Data on Ca3Zr2AlFeSiO12 by Materials Project. United States. doi:https://doi.org/10.17188/1749115
The Materials Project. 2020.
"Materials Data on Ca3Zr2AlFeSiO12 by Materials Project". United States. doi:https://doi.org/10.17188/1749115. https://www.osti.gov/servlets/purl/1749115. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749115,
title = {Materials Data on Ca3Zr2AlFeSiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Zr2FeAlSiO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.57 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.79 Å) and two longer (1.80 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCa2ZrFe tetrahedra. In the second O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCa2ZrFe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom.},
doi = {10.17188/1749115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}