U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCo2(PO4)2 by Materials Project
Abstract
BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent CoO4 tetrahedra and corners with six equivalent PO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is one shorter (1.91 Å) and three longer (1.99 Å) Co–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Co2+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-1104244
- 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; Ba-Co-O-P; BaCo2(PO4)2; crystal structure
- OSTI Identifier:
- 1720034
- DOI:
- https://doi.org/10.17188/1720034
Citation Formats
Materials Data on BaCo2(PO4)2 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1720034.
Materials Data on BaCo2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1720034
2018.
"Materials Data on BaCo2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1720034. https://www.osti.gov/servlets/purl/1720034. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1720034,
title = {Materials Data on BaCo2(PO4)2 by Materials Project},
abstractNote = {BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent CoO4 tetrahedra and corners with six equivalent PO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is one shorter (1.91 Å) and three longer (1.99 Å) Co–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Co2+ and one P5+ atom.},
doi = {10.17188/1720034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 18 00:00:00 EDT 2018},
month = {Wed Jul 18 00:00:00 EDT 2018}
}