U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Sb2O7 by Materials Project
Abstract
Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.27 Å) and six longer (2.61 Å) Ca–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1190115
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-O-Sb; Ca2Sb2O7; crystal structure
- OSTI Identifier:
- 1707603
- DOI:
- https://doi.org/10.17188/1707603
Citation Formats
Materials Data on Ca2Sb2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1707603.
Materials Data on Ca2Sb2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1707603
2020.
"Materials Data on Ca2Sb2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1707603. https://www.osti.gov/servlets/purl/1707603. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1707603,
title = {Materials Data on Ca2Sb2O7 by Materials Project},
abstractNote = {Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.27 Å) and six longer (2.61 Å) Ca–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Sb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra.},
doi = {10.17188/1707603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}