Materials Data on Co3(PO4)2 by Materials Project
Co3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.00–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ 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:
- 1194148
- Report Number(s):
- mp-19264
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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