Materials Data on Ba3(PO4)2 by Materials Project
Ba3(PO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.78 Å) and six longer (3.28 Å) Ba–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.55 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 single-bond geometry to four Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1207537
- Report Number(s):
- mp-3857
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on BaNa2Mg(PO4)2 by Materials Project
Materials Data on BaLi2Mg(PO4)2 by Materials Project